Computational Chemistry Calculations Research Articles

DFT and Molecular Docking Analysis of Newly Synthesized Compound (2E)-3-[3-(Benzyloxy) Phenyl]-1-(4’-Chlorophe-Nyl)- 2-Propen-1-One [Bpclpo

Background: The parent molecule in the skeleton of this chalcone is the benzyloxy phenyl, which is linked to the chlorophenylpropen at C-3. The hydrophobic phenyl groups are naturally resistant to oxidation and reduction. Antiviral, antimalarial, antibacterial, anti-inflammatory, anticancer, antioxidant, antitubercular, and anti-Alzheimer activities are among the many pharmacological properties of chalcone derivatives. As a result, chalcone-based compounds are investigated using molecular docking and molecular modelling calculations to determine their suitability for drug formulation. Aims: To synthesise (2E)-3-[3-(benzyloxy) phenyl]-1-(4’-chlorophenyl)-2-propen-1-one [BPClPO] and perform DFT and molecular docking analysis of the synthesized compound to better understand its medicinal properties. Objective: The characterization of BPClPO is investigated in this study using various approaches, including wavefunction analysis and spectral analysis, which are associated with quantum chemical calculations to investigate its medicinal properties. Methods: The Gaussian 09W programme was used to perform computational chemistry calculations. The BPClPO's molecular structure was optimised, and the vibrational frequencies, Natural Bond Orbital (NBO), Fukui function, electronic properties and Nuclear Magnetic Resonance (NMR) chemical shifts were calculated using the B3LYP/6-311G (d, p) as the basis set. The VMD user interface and Multiwfn (3.4.1) software were used to conduct topological analyses of the Electron Localization Function (ELF), Localized Orbital Locator (LOL) and Reduced Density Gradient (RDG). The binding sites of active cancer proteins were calculated using the auto dock and auto grid. Results: Theoretical reaction path investigation was done for BPClPO to detect reactions from the parent chemical to the synthesized compound. Theoretical bond lengths and bond angles are compared with XRD values. Theoretical values of vibrations caused by electron-rich and electrondeficient centres were investigated. The electronic spectra of λmax were examined under UV-Vis light and the electron absorbance spectrum was absorbance wavelength and oscillator strength compared to theoretical values. The electron-rich carbon atoms are de-shielded in NMR, resulting in stronger fields and chemical shifts. The Harmonic Oscillator Model of Aromaticity (HOMA)and the retain ability of aromaticity in the addition and removal of electrons are examined in the Nucleus Independent Chemical Shift (NICS) study. The stability of the compound was investigated using Thermo- Gravimetric analysis and Differential Scanning Calorimeter (TG/DSC) analysis. Four cancer proteins with the reactive site were studied in docking simulations. Conclusions: The NBO analysis determined the intramolecular charge transfer within the molecule of high stabilization transition from C34-C37 donor to C35-C39 acceptor of (22.31 Kcal/mol) (π→π*) due to phenyl transition belonging to Cl atom in the ring. In the solvent phase, UV-visible spectra reveal a prominent peak at 300 λmax, with an absorbance range of intensity of 0.6983. (a.u.). According to TG/DSC experiments, the molecule begins to break around 290-370°C, and total decomposition occurs at 300°C. The molecule was found to have a higher bioactivity than and was employed related more to medicinal properties mechanism(s) of action in drug docking investigations.

Supramolecular aggregation featuring Hg⋯S secondary-bonding interactions in crystals of mercury(ii) species augmented by computational chemistry calculations

A CSD survey reveals the presence of Hg⋯S interactions within zero-, one- and two-dimensional aggregation patterns in non-organomercury crystals. Theory confirms the stabilising nature of σ-/π-holes or positive belts formed at the mercury atom.

A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

AbstractChemistry of coke formation has been subject to a wide array of experimental investigations since the advent of industrial coal carbonization process. Roles of different additives in inducing chemical modifications have been examined in this regard. However, similar computational quantum chemistry calculations attempting to obtain fundamental insights into the plausible molecular mechanism operating during the resolidification steps of semi‐coke and coke formation are elusive. Thus, a rational molecular level understanding pertaining to the evolution of chemical structure during coke formation has not developed likewise. In this context, density functional theory calculations have been employed in the present work to comprehend the plausible molecular mechanism of elementary steps driving the semi‐coke and coke formation. Influence of an additional organic H‐donor species on the mechanism has also been explored to ascertain its participation in coke making. Mechanistic steps involved in semi‐coke formation are found to be crucial in determining the final coke structure. Experimental observations relating to the liberation of H• and also molecular hydrogen (H2) during the generation of semi‐coke structure are well corroborated with our investigated mechanistic features. Overall, the work is believed to offer a molecular level interpretation of a much‐exploited chemical phenomenon.

Coordination and Spin States in Fe+(C2H2)n Complexes Studied with Selected-Ion Infrared Spectroscopy.

Fe+(acetylene)n ion-molecule complexes are produced in a supersonic molecular beam with pulsed laser vaporization. These ions are mass selected and studied with infrared photodissociation spectroscopy in the C-H stretching region, complemented by computational chemistry calculations. All C-H stretch vibrations are shifted to frequencies lower than the vibrations of isolated acetylene because of the charge transfer that occurs between the metal ion and the molecules. Complexes in the size range of n = 1-4 are found to have structures with individual acetylene molecules bound to the core metal ion via cation-π interactions. The coordination is completed with four ligands in a structure close to a distorted tetrahedron. Larger complexes in the range of n = 5-8 have external acetylene molecules solvating this n = 4 core ion via CH-π bonding to inner-shell ligands. DFT computations predict that quartet spin states are more stable for all complex sizes, but infrared spectra for quartet and doublet spin states are quite similar, precluding definitive determination of the spin states. There is no evidence for any of these complexes having acetylenes coupled into reacted structures. This is consistent with computed thermochemistry, which finds significant activation barriers to such reactions.

Octahedral Molybdenum Iodide Clusters Supported on Graphene for Resistive and Optical Gas Sensing.

This paper reports for the first time a gas-sensitive nanohybrid based on octahedral molybdenum iodide clusters supported on graphene flakes (Mo6@Graphene). The possibility of integrating this material into two different transducing schemes for gas sensing is proposed since the nanomaterial changes both its electrical resistivity and optical properties when exposed to gases and at room temperature. Particularly, when implemented in a chemoresistive device, the Mo6@Graphene hybrid showed an outstanding sensing performance toward NO2, revealing a limit of quantification of about 10 ppb and excellent response repeatability (0.9% of relative error). While the Mo6@Graphene chemoresistor was almost insensitive to NH3, the use of an optical transduction scheme (changes in photoluminescence) provided an outstanding detection of NH3 even for a low loading of Mo6. Nevertheless, the photoluminescence was not affected by the presence of NO2. In addition, the hybrid material revealed high stability of its gas sensing properties over time and under ambient moisture. Computational chemistry calculations were performed to better understand these results, and plausible sensing mechanisms were presented accordingly. These results pave the way to develop a new generation of multi-parameter sensors in which electronic and optical interrogation techniques can be implemented simultaneously, advancing toward the realization of highly selective and orthogonal gas sensing.

Experimental determination of dissociation constants (pKa) for N‐(2‐aminoethyl)‐1,3‐propanediamine, 2‐methylpentamethylene diamine, N,N‐dimethyldipropylenetriamine, 3,3′‐diamino‐N‐methyldipropyl‐amine, Bis[2‐(N,N‐dimethylamino)ethyl]ether, 2‐[2‐(dimethyl‐amino) ethoxy] ethanol, 2‐(dibutylamino) ethanol, and N‐propylethanol‐amine and modeling with artificial neural network

AbstractThe dissociation constants (pKa) of the eight amines, namely, N‐(2‐aminoethyl)‐1,3‐propanediamine, 2‐methylpentamethylene diamine, N,N‐dimethyldipropylene‐triamine, 3,3′‐diamino‐N‐methyl‐dipropylamine, Bis[2‐(N,N‐dimethylamino) ethyl]ether, 2‐[2‐(dimethyl‐amino)ethoxy] ethanol, 2‐(dibutylamino) ethanol, and N‐propylethanolamine were measured between 298.15 and 313.15 K with 5 K increment. Based on the experimental values and using the van't Hoff equation, thermodynamic properties such as the standard state changes of enthalpy, entropy, and Gibbs free energy were calculated. Using computational chemistry calculations, the amine that is protonated first was predicted. Furthermore, computer‐free group contribution methods such as the original Perrin–Dempsey–Serjeant (PDS), the modified PDS, and the Qian–Sun–Sun–Gao (QSSG) model were used to estimate the dissociation constants of the studied amines at 298.15 K. The QSSG provided the most accurate results. Finally, this work utilized an artificial neural network for estimating the pKa values, which were in excellent agreement with the experimental data.

Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation

A multiscale investigation including computational chemistry calculations and experimental studies was performed to elucidate and understand the methylene blue (MB) adsorption on polyaniline (PANI) from an aqueous solution. Static DFT and DFT-based ab initio molecular dynamics were used to characterize the intermolecular interactions of this dye molecule with nondoped and doped PANI. Experimental adsorption studies at different operating conditions were performed to complement the mechanism analysis of this adsorption system. Infrared spectroscopy studies and ab initio calculations showed the important role of π-π stacking and van der Waals interactions for the dye adsorption on PANI. Experimental results of MB adsorption on the PANI surface indicated that alkaline conditions were more favorable than acidic conditions where the MB adsorption capacity ranged from 9.91 mg/g at pH 1.8 to 23.16 mg/g at pH 10.9. Equilibrium adsorption studies with nondoped PANI revealed a fast removal of the dye molecules where the equilibrium adsorption was reached after 45 minutes. The kinetic parameters were calculated with the pseudo-second and pseudo-first order models, while the adsorption mechanism was analyzed using the intraparticle diffusion, Boyd, and Elovich models. Dye adsorption equilibrium was studied at pH 8 and 30 °C where Temkin, Freundlich, Langmuir, and Dubinin-Radushkevich (D-R) isotherm models as well as a statistical physics monolayer model were employed in data analysis. The saturation dye adsorption capacity was 40.2 mg/g where an inclined adsorption orientation of dye molecules on the PANI surface could be expected with an adsorption energy of 14.0 kJ/mol. This interaction energy clearly indicated that only physical interactions were involved in the MB dye adsorption mechanism, which was also confirmed by the calculations with the D-R isotherm model. These theoretical and experimental results are important to understand the dye adsorption properties of conductive polymers and to consolidate their application in the synthesis of new adsorbents and composites for water treatment.

Discovery of Ircinianin Lactones B and C-Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii.

Two new ircinianin-type sesterterpenoids, ircinianin lactone B and ircinianin lactone C (7 and 8), together with five known entities from the ircinianin compound family (1, 3–6) were isolated from the marine sponge Ircinia wistarii. Ircinianin lactones B and C (7 and 8) represent new ircinianin terpenoids with a modified oxidation pattern. Despite their labile nature, the structures could be established using a combination of spectroscopic data, including HRESIMS and 1D/2D NMR techniques, as well as computational chemistry and quantum-mechanical calculations. In a broad screening approach for biological activity, the class-defining compound ircinianin (1) showed moderate antiprotozoal activity against Plasmodium falciparum (IC50 25.4 μM) and Leishmania donovani (IC50 16.6 μM).

Hybrid bismuth oxide-graphine oxide nanomaterials improve the signal-to-noise response of small molecules analyzed by matrix assisted laser desorption ionization-time-of-flight mass spectrometry

Matrix-assisted laser desorption ionization (MALDI) has received increasing attention for the analysis small molecules. Nanomaterials are frequently used as the matrix in LDI, and various inorganic materials have been developed, particularly those based on thermally-driven positive DI mechanisms. However, the unwanted detection of alkali metal ion adducts in the positive ion mode can compromise small molecule identification. Here, we report the synthesis and application of a novel hybrid bismuth oxide-graphene oxide (Bi2O3@GO) semiconductor matrix for the analysis of small molecules by LDI-time-of-flight mass spectrometry (TOF-MS) operating in the negative ion mode. The structure of the semiconductor nanomaterial was characterized using conventional methods and its performance for the detection of small molecules (e.g., amino acids, fatty acids, sugars and other small molecules) was compared with traditional DI matrices (e.g., cyano-4-hydroxycinnamic acid, 2,5-dihydroxybenzoic acid, 9-aminoacridine and GO). The results showed that the negative ion LDI-TOF MS of small molecules on Bi2O3@GO were free of matrix-related interferences, and possessed good signal intensity and repeatability. Application of Bi2O3@GO to the quantitative determination of glucose in human serum and soft drinks confirmed that the hybrid matrix could also be applied to complex samples. Conclusions drawn from the experimental results, computational chemistry calculations, and previous studies, suggesting that interfacial photogenerated thermal electron transfer and capture are key processes in the LDI mechanism.

In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure

Alzheimer disease (AD) is a neurodegenerative process, one of the most common and incident dementia in the population over 60years. AD manifests the presence of complex biochemical processes involved in neuronal degeneration, such as the formation of senile plaques containing amyloid-β peptides, the development of intracellular neurofibrillary tangles, and the suppression of the acetylcholine neurotransmitter. In this way, we performed a set of theoretical tests of tacrine ligand and acetylcholine neurotransmitter against the human acetylcholinesterase enzyme. Molecular docking was used to understand the most important interactions of these molecules with the enzyme. Computational chemistry calculation was carried out using MP2, DFT, and semi-empirical methods, starting from molecular docking structures. We have also performed studies regarding the non-covalent interactions, electron localization function, molecular electrostatic potential and explicit water molecule influence. For Trp86 residue, we show two main interactions in accordance to the results of the literature for TcAChE. First, intermolecular interactions of the cation-π and sigma-π type were found. Second, close stacking interactions were stablished between THA+ and Trp86 residue on one side and with Tyr337 residue on the other side.

Computational and Experimental Evaluation of Inhibition Potential of a New Ecologically Friendly Inhibitor Leaves of Date Palm (Phoenix dactylifera L.) for Aluminium Corrosion in an Acidic Media

PDL (Phoenix dactylifera leaves) is widely spread in Iraq and is known to be rich in phytochemicals as flavonoids, saponins, tannins, glycosides, oils, and lipids. The effect of PDL extract in reducing the corrosion of Aluminium in 1 M HCl solution using a weight loss technique, and computational chemistry calculations were investigated in this study. The study carried out at different temperatures (20, 30, 40, and 50) in the presence of plant extract and the absence of extract. A number of parameters were included to be detected in this study according to the density functional theory (DFT)/P3LYP/6-311G, including the highest occupied molecular orbital EHOMO, the lowest unoccupied molecular orbital ELUMO, energy gapΔE, softnessS, hardnessη, dipole momentμ, electronegativityχ, electrophilicityω, inhibitor-metal interaction energy∆ψ, and electrons transferred fractionΔN. Two adsorption isotherms were used to explain inhibitor adsorption behavior. Two adsorption isotherms were used to explain inhibitor adsorption behavior, the Freundlich adsorption isotherm and the Langmuir adsorption isotherm, the Freundlich adsorption isotherm was discovered to be followed by the inhibitor with correlation coefficient values ranging from 0.98 to 0.94 with temperature increased from 20 to 50 degrees Celsius. The adsorption mechanism includes a physical adsorption process. The results showed that with the increment of the inhibitors concentration, there was an improvement of the inhibition efficiency. The most outstanding inhibitor efficiency was 97.7% at 10 mL/L inhibitor concentration.

Chemical reaction network knowledge graphs: the OntoRXN ontology

The organization and management of large amounts of data has become a major point in almost all areas of human knowledge. In this context, semantic approaches propose a structure for the target data, defining ontologies that state the types of entities on a certain field and how these entities are interrelated. In this work, we introduce OntoRXN, a novel ontology describing the reaction networks constructed from computational chemistry calculations. Under our paradigm, these networks are handled as undirected graphs, without assuming any traversal direction. From there, we propose a core class structure including reaction steps, network stages, chemical species, and the lower-level entities for the individual computational calculations. These individual calculations are founded on the OntoCompChem ontology and on the ioChem-BD database, where information is parsed and stored in CML format. OntoRXN is introduced through several examples in which knowledge graphs based on the ontology are generated for different chemical systems available on ioChem-BD. Finally, the resulting knowledge graphs are explored through SPARQL queries, illustrating the power of the semantic approach to standardize the analysis of intricate datasets and to simplify the development of complex workflows.Graphical

Study of Energy and Structure on Interactions Between Molecules In Solvents - Organic Solves Using Computational Chemical Methods

This study aims to determine the amount of energy, the difference in energy, the relationship between the amount of energy and the distance between compounds, and the interactions that occur in organic solvent molecules using computational chemistry methods. In determining the amount of energy and interactions that occur, computational chemistry calculations are used using NWChem software version 6.6 with the DFT method with the B3LYP hybrid function/basis set 6-31G, the calculation results are visualized using Jmol software. The results of calculations with large computations of energy for benzene are -230.62447487 KJ/mol, ethanol -154.01322923 KJ/mol, methanol -114.98816558 KJ/mol, hexane are -235.27001385 KJ/mol. Mixture of benzene and ethanol in a ratio of 1 : 1 -384.63823964 KJ/mol, 1 : 2 538.66009762 KJ/mol , and 2 : 1 -615.26607558 KJ/mol. A mixture of benzene and methanol in a ratio of 1 : 1 -345.61255299 KJ/mol, 1 : 2 -460.60826254 KJ/mol, and 2 : 1 -576.24044425 KJ/mol, a mixture of hexane and ethanol in a ratio of 1 : 1 -389.28477268 KJ/mol, 1 : 2 -543.29869234 KJ/mol and 2 : 1 -624.55723290 KJ/mol. A mixture of hexane and methanol at a ratio of 1 : 1 -350.25984691 KJ/mol, 1 : 2 -465.26041654 KJ/mol and 2 : 1 -585.53373886 KJ/mole. The difference in energy is the most in a mixture of benzene and ethanol in a ratio of 1 : 2 -0.00916429 K /mol, in a mixture of benzene and methanol in a ratio of 1 : 2 - 0.00745651 KJ/mol, a mixture of hexane and ethanol in a ratio of 2 : 1 -0.00397597 KJ/mol, and a mixture of hexane and methanol in a ratio of 1 : 2 -0.01407153 KJ/mol. and there is no relationship between the magnitude of the interaction energy of the mixture with the distance between the molecules.

Structural changes and photocatalytic aspects into anatase network after doping with cerium: Comprehensive study via radial distribution functions, electron density maps and molecular hardness

We present a comprehensive study of structural changes into anatase network after its doping with cerium, as well as aspects of photocatalytic processes. Additionally, structural and photocatalytic properties of Ce doped anatase can be modified by annealing temperature. The structural changes are validated by radial distribution functions and electron density maps, meanwhile the photocatalytic properties are validated by i) the molecular softness and ii) by the mineralization of 2,4-Dichlorophenoxyacetic acid (2,4-D) which is greatly improved (from 6 to 63 %) by the doping of anatase with cerium as a function of its molecular softness (from 0.34 to 0.40 eV−1). Ce doped anatase with cerium is synthesized by sol–gel method under alkaline conditions, in order to obtain ≡Ti–O–Ce–O–Ti–O–Ti≡ structures. The highest degree of mineralization is achieved by doped anatase whose molecular hardness value is the lowest (1.25 eV). Global and local properties of 2,4-D in aqueous medium are obtained by computational chemistry calculations (DFT), which suggests that the mineralization process of 2,4-D might star through the electrophilic attack from Ce doped anatase to Cl of 2,4-D in an aqueous system. Finally, the stability of TICE-III materials as photocatalysts after 4 cycles was tested.

Prediction of chemical shift in NMR: A review.

Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data-driven (sometimes called empirical) methods leverage databases of known parameter values to estimate parameters for unknown or novel molecules. This is in contrast to popular ab initio techniques that use detailed quantum computational chemistry calculations to arrive at parameter estimates. Data-driven methods have the potential to be considerably faster than ab inito techniques and have been the subject of renewed interest over the past decade with the rise of high-quality databases of NMR parameters and novel machine learning methods. Here, we review these methods, their strengths and pitfalls, and the databases they are built on.

Azo Schiff base derived from 2-hydroxy-1-naphthaldehyde as corrosion inhibitors for carbon steel in HCl medium: Experimental and theoretical studies

3-((E)-(2-hydroxy-4-methylphenyl)diazenyl] has an inhibiting action. The effects of -1-((E)-(2-hydroxy-ethylphenylimino)methyl)naphthalen-2-ol (S1H) on the corrosion process of carbon steel in 1 M HCl were studied using two techniques: effective potentiodynamic polarization methods and hydrogen evolution. Furthermore, scanning electron microscopy (SEM) was used to assess surface morphology as corrosion progressed. The results showed that as the concentration of the synthesized chemical is increased, the efficiency of inhibition increases. The studied S1H had a greatest inhibition efficiency of (90.00% using hydrogen evolution method and 91.33% using the hydrodynamic method) at a concentration of 5.0 mM and a temperature of 298 K, the polarization results showed that the examined S1H compound can be used as a mixed type inhibitor. It showed adsorption behavior. For the S1H inhibitor the system obeys Langmuir isotherms. Results of the methods for effective dynamic polarization and hydrogen gas evolution were supported by SEM analyze. Computational chemistry calculations were accomplished using density functional (DFT) method. Theoretical and experimental methods were discussed and the findings displayed that the inhibition efficiency values by closely agreed.

Assessing the effects of PMM2 variants on protein stability

Phosphomannomutase 2 deficiency, PMM2-CDG, is the most frequent disorder of protein N-glycosylation. It is an autosomal recessive disease with a broad clinical and biochemical phenotype. Trying to predict the impact of novel variants is often a challenge due to the high number of variants and the difficulty to establish solid genotype-phenotype correlations. A potential useful strategy is to use computational chemistry calculations as a tool from which relevant information on the structural impact of novel variants may be deduced. Here we present our analyses based on four well-known PMM2 deleterious variants (p.(Leu32Arg), p.(Asp65Tyr), p.(Phe119Leu), p.(Arg141His)) and the polymorphic p.(Glu197Ala) for which we have predicted the effect on protein stability. Our work predicts the effect of different amino acid residues on the conformation and stability of PMM2. These computational simulations are, therefore, an extremely useful methodology which, in combination with routinely used in silico methods of pathogenicity prediction, may help to reveal the structural impact of novel variants at the protein level, potentially leading to a better understanding of target biological molecules.

The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling

When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact that such a structure is nothing short of just one out of several, sometimes dozens, or even thousands of other stereoisomers. Moreover, coordination chirality, so frequently present in complexes of higher coordination numbers, is another often overlooked property, rarely recognized as such. The Complex Build algorithm advanced in this article has been designed with the purpose of generating starting structures for molecular modeling calculations with full stereochemical control, including stereoisomer complete identification and coordination chirality recognition. Besides being in the chosen correct stereochemistry, the ligands are positioned by the Complex Build algorithm in a very unobstructed and unclogged manner, so that their degrees of freedom do not hinder or even choke one another, something that would otherwise tend to lead to negative force constants after further geometry optimizations by more advanced computational model chemistries. The Complex Build algorithm has been conceived for any metallic center, but at present is targeting primarily lanthanoids whose coordination numbers range mostly from 5 to 12 and often lead to a combinatorial explosion of stereoisomers.

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art.

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.

Study Of Energy And Structure On Intermolecular Interactions In Organic Solvents Using Computational Chemistry Method

This study aims to determine the amount of energy, the difference in energy, the relationship between the amount of energy and the distance between compounds, and the interactions that occur in organic solvent molecules using computational chemistry methods. In determining the amount of energy and interactions that occur, computational chemistry calculations are used using NWChem software version 6.6 with the DFT method with the B3LYP hybrid function/basis set 6-31G, the calculation results are visualized using Jmol software. The results of calculations with large computations of energy for benzene are -230.62447487 KJ/mol, ethanol -154.01322923 KJ/mol, methanol -114.98816558 KJ/mol, hexane are -235.27001385 KJ/mol. Mixture of benzene and ethanol in a ratio of 1 : 1 -384.63823964 KJ/mol, 1 : 2 538.66009762 KJ/mol , and 2 : 1 - 615.26607558 KJ/mol. A mixture of benzene and methanol in a ratio of 1 : 1 -345.61255299 KJ/mol, 1 : 2 - 460.60826254 KJ/mol, and 2 : 1 -576.24044425 KJ/mol, a mixture of hexane and ethanol in a ratio of 1 : 1 - 389.28477268 KJ/mol, 1 : 2 -543.29869234 KJ/mol and 2 : 1 -624.55723290 KJ/mol. A mixture of hexane and methanol at a ratio of 1 : 1 -350.25984691 KJ/mol, 1 : 2 -465.26041654 KJ/mol and 2 : 1 -585.53373886 KJ/mole. The difference in energy is the most in a mixture of benzene and ethanol in a ratio of 1 : 2 -0.00916429 K /mol, in a mixture of benzene and methanol in a ratio of 1 : 2 - 0.00745651 KJ/mol, a mixture of hexane and ethanol in a ratio of 2 : 1 -0.00397597 KJ/mol, and a mixture of hexane and methanol in a ratio of 1 : 2 - 0.01407153 KJ/mol. and there is no relationship between the magnitude of the interaction energy of the mixture with the distance between the molecules.