Experimental IR Spectra Research Articles

On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods.

Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunately, it suffers from poor solubility and, to be used as a drug, an appropriate transport vehicle has to be developed, in order to optimize its release in the human tissues. As a possible drug-delivery system, β-cyclodextrin (βCD) represents a promising scaffold which can encapsulate the melatonin, releasing when needed. In this work, we present a computational study supported by experimental IR spectra on inclusion MT/βCD complexes. The aim is to provide a robust, accurate and, at the same time, low-cost methodology to investigate these inclusion complexes both with static and dynamic simulations, in order to study the main actors that drive the interactions of melatonin with β-cyclodextrin and, therefore, to understand its release mechanism.

Cerium(IV) fluoride complexes in solutions

The first complexes of Ce(IV)fluoride in solution have been observed and studied by 19F{1H}, 1H NMR and IR spectroscopy in saturated solutions of CeF4*H2O in Me2SO diluted by CH3CN or CH2Cl2. On the base of analysis of the temperature dependence of the 19F{1H} NMR spectra and the assumption that the usual for the solid Ce(IV) fluorocomplexes square antiprism coordination polyhedron is retained in the solution, the conclusion has been made that dynamic equilibrium between the molecular adduct [CeF4(Me2SO)4] and ionic forms [CeF3(Me2SO)5]+ and [CeF5(Me2SO)3]− exists in solution, including geometric isomers. The statistical probability of formation of [CeF4(Me2SO)4] and [CeF5(Me2SO)3]− stereoisomers has been calculated. Quantum chemical calculations of the structures of some visually distinguishable isomers of [CeFn(Me2SO)8-n]4-n (n=3–5) and [CeF4(Me2SO)3(H2O)] showed their thermodynamic stability. The experimental IR spectrum of the solution is in a good agreement with calculated spectra of [CeFn(Me2SO)8-n]4-n and [CeF4(Me2SO)3(H2O)] stable complexes.

Cefepime electronic structure, optical, spectroscopic, and the effect of water molecules on its physical properties

Cefepime is a fourth-generation antibiotic with the Stoichiometry C19H24N6O5S2. It is a 1.5 nm molecule. The electronic structure and related spectroscopic properties of cefepime are discussed in the present work. The thermodynamic interaction of the cefepime molecule with water molecules is also discussed. Density functional theory at the B3LYP/6-311G** level is used. Results show good agreement with available structural experimental results such as bond lengths. The iso-electrostatic potential energy shows the position of positive and negative potentials. The HOMO-LUMO energy gap is increased to more than 4 eV due to interaction with water molecules. The highest peak in the experimental IR spectrum (1773 cm−1) is confined between the calculated cefepime highest peak at (1694.4 cm−1) and the hydrated cefepime molecules at (1819-1823 cm−1). Many other evaluated properties such as Raman spectrum, dipole moment, Gibbs free energy, enthalpy, and entropy of interaction with water do not have experimentally measured values. The most stable Gibbs free energy is when cefepime interacts with two H2O molecules.

Non-energetic, Low-Temperature Formation of Cα-Glycyl Radical, a Potential Interstellar Precursor of Natural Amino Acids.

The reaction of H atoms with glycine was investigated at 3.1 K in para-H2, a quantum-solid host. The reaction was followed by IR spectroscopy, with the spectral analysis aided by quantum chemical computations. Comparison of the experimental IR spectrum with computed anharmonic frequencies and intensities proved that, regardless of the reactant glycine conformation, Cα-glycyl radical is formed in an H-atom-abstraction process with great selectivity. The product of the second H-atom abstraction, iminoacetic acid, was also observed in a smaller amount. The Cα-glycyl radical is sensitive to UV light and decomposes to iminoacetic acid and H atom upon 280 nm radiation. Since the reactive radical center is located on the Cα-atom, it is suggested that natural α-amino acids can be formed from glycine via the Cα-glycyl radical by non-energetic mechanisms in the solid phase of the interstellar medium.

Computationally designed ionic liquid based molecularly imprinted@ graphene oxide composite: Characterization and validation

4-Hydroxy benzoic acid (4HA), a metabolite of Paraben is an emerging contaminant (EC) commonly used as preservative in cosmetics, pharmaceuticals, personal cares products and food industries. Removing metabolite of ECs can be one of the strategies to control their harmful effect on the ecosystem. Molecularly imprinted polymers synthesized using ionic liquids (ILMIPs) @ graphene oxide (GO) composites can be effective in this regard. The present work reports Density Functional Theory (DFT) to design the said composites by selecting suitable ionic liquid (IL) as functional monomer in order to get a stable template-monomer complex (TMC) with 4HA (template), an important parameter for creating imprinted sites for higher efficiency of the said composites. Simulated library of 17 ILs were created and their TMCs with 4HA were optimized. Amongst the17 ILs, TMCs of 1-allyl-3-octylimidazolium chloride (1A3OIC) exhibited highest and 1-vinyl-3-carboxy pentylimidazolium bromide(1V3CPB) depicted intermediate change in the Gibbs free energy values with 4HA. Simulated and experimental IR spectra of 4HA, selected ILs and their TMCs were compared for the identification of the functional groups involved in the formation of TMCs through hydrogen bonding. Theoretical studies of TMCs with GO moiety helped in designing efficient composite. Insight into the chemistry was obtained by Mulliken charge analysis. Experimental studies of synthesized ILMIPs after characterization confirmed conciliation with simulated data.

Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water

In this study we compare the results of three different polarizable molecular dynamics force fields with an ab initio trajectory of the aqueous mixture of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride, especially regarding their ability to describe static and dynamic phenomena. The discrepancies are discussed in terms of intra- and intermolecular force field parameters as well as the system size. We report significant differences in the derived diffusion coefficients and attribute them to system size, density and general discrepancies between ab initio and classical molecular dynamics simulations. In most cases, radial distribution functions show qualitative agreement; however, the overpolarization of chloride in the MD trajectories gives rises to unphysical results. Excellent agreement between dipolar distributions point out the importance of explicit polarizability in MD, while the comparison of computational and experimental IR spectra highlights the similarities between classical and ab initio dynamics in the low-wave number region and the differences around 1500 cm−1.

Vibrational Analysis of Benziodoxoles and Benziodazolotetrazoles

Tetrazoles are well known for their high positive enthalpy of formation which makes them attractive as propellants, explosives, and energetic materials. As a step towards a deeper understanding of the stability of benziodazolotetrazole (BIAT)-based materials compared to their benziodoxole (BIO) counterparts, we investigated in this work electronic structure features and bonding properties of two monovalent iodine precursors: 2-iodobenzoic acid and 5-(2-iodophenyl)tetrazole and eight hypervalent iodine (III) compounds: I-hydroxybenzidoxolone, I-methoxybenziodoxolone, I-ethoxybenziodoxolone, I-iso-propoxybenziodoxolone and the corresponding I-hydroxyben ziodazolotetrazole, I-methoxybenziodazolotetrazole, I-ethoxybenziodazolotetrazole and I-iso- propoxybenziodazolotetrazole. As an efficient tool for the interpretation of the experimental IR spectra and for the quantitative assessment of the I−C, I−N, and I−O bond strengths in these compounds reflecting substituent effects, we used the local vibrational mode analysis, originally introduced by Konkoli and Cremer, complemented by electron density and natural bond orbital analyses. Based on the hypothesis that stronger bonds correlate with increased stability, we predict that, for both series, i.e., substituted benziodoxoles and benziodazolotetrazoles, the stability increases as follows: I-iso-propoxy < I-ethoxy < I-methoxy < I-hydroxy. In particular, the I−N bonds in the benziodazolotetrazoles could be identified as the so-called trigger bonds being responsible for the initiation of explosive decomposition in benziodazolotetrazoles. The new insight gained by this work will allow for the design of new benziodazolotetrazole materials with controlled performance or stability based on the modulation of the iodine bonds with its three ligands. The local mode analysis can serve as an effective tool to monitor the bond strengths, in particular to identify potential trigger bonds. We hope that this article will foster future collaboration between the experimental and computational community being engaged in vibrational spectroscopy.

Synthesis and characterization of lawsone incorporated singlet oxygen generating conjugated polymers: Experimental and computational studies

The present work reports ultrasound-assisted synthesis of lawsone (LW) incorporated conjugated polymers of 1-naphthylamine, p-phenylenediamine, pyrrole, and thiophene. The spectral properties were established by experimental as well as computational studies. The theoretical calculations were performed on Gaussian 09 software using DFT/B3LYP method with using 6-311++(d,p) basis set. The experimental IR spectra of the polymers were found to be in close agreement with the theoretical spectra. The electronic transitions observed in the experimental UV spectra also matched the theoretical spectra. XRD and TEM studies confirmed the variation in the morphological properties upon incorporation of LW. The confocal studies showed intense emission in the blue and red regions. The 1O2 generation study was also carried out using DPBF assay which displayed highest quantum yield value of 0.11 for Ppy-LW. The polymers hold potential to be used as fluorescent probes for the early detection and diagnosis of various diseases.

Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach

In the current work, an experimental and theoretical study is performed on the urea-water mixtures by using non-covalent interactions (NCI) and reduced density gradient (RDG) analysis associated to IR spectroscopy. Specific molecular arrangements are formed between urea and water molecules and are stabilized by both hydrogen bonding and strong electrostatic interactions. Experimental IR spectra are collected for different molar urea fractions going from 10% to 60% of the mixture. The harmonic vibrational frequencies of urea-(H2O)n complexes are computed using B3LYP method with 6-311 G++ (d, p) as a basis set and a suitable scale factor is used to yield good coherence with the observed values. Our IR analysis can be interpreted in term of feebly perturbation of the molecular structure of water when urea is added in solutions.

Preparation, characterization and adsorption properties of tetraalkylphosphonium organobeidellites

New intercalated clay materials based on the combination of four systematically selected alkylphosphonium organocations and beidellite (Bd) were prepared. Particularly, tetraethyl-, tetrabutyl-, tetrahexyl- and tetraoctyl- phosphonium cations were used in the synthesis. The samples were characterized by X-ray diffraction, thermal analysis, infrared spectroscopy and elemental carbon analysis. Further, calculations based on density functional theory method including dispersion corrections (DFT-D3) were carried out in a prediction of stability and detailed characterization of the structure and interactions of the beidellite intercalated models corresponding to four tetraalkylphosphonium cations used in experiment (4PX-Bd; X = 2, 4, 6, 8 / ethyl-, butyl-, hexyl-, octyl-). Calculated interlayer distances (d001) for all four models agreed well with experimental data continuously growing with a length of the alkyl chains of the 4PX cations. The structural stability of 4PX-Bd intercalates also increased with the size of the 4PX cations. Calculated vibrational spectra obtained from ab initio molecular dynamics were in a good agreement with experimental IR spectra. Further, a sorption capacity of synthetized organobeidellites was probed by loading sulfamethoxazole drug and quantified by liquid chromatography method. Adsorption of sulfamethoxazole was the most effective using tetraoctylphosphonium-modified beidellite.

Synthesis, molecular structure, and properties of DABCO bromide based ionic liquid combining spectroscopic studies with DFT calculations

Through N-alkylation of 1,4-diazabicyclo [2.2.2] octane with 1-bromooctane a new ionic liquid, namely 1‐octyl‐1,4‐diazabicyclo [2.2.2] octan‐1‐ium Bromide [C8DABCO+][Br−] has been synthesized and characterized by FT-IR, FT-Raman and by 1H and 13C-NMR spectroscopies. Three ionic C-H•••Br bonds were predicted by natural bond orbital (NBO), atoms in molecules (AIM) calculations and bond orders but a monodentate coordination between cation and anion is suggested because only one of them has higher energy and lower distance. The effect of Br on properties of IL is clearly observed by the change in orientation and direction of dipole moment vector in the IL, as compared with the cation. NBO studies reveal that the Br anion strongly stabilizes to cation to form the IL. The complete vibrational assignments of 129 and 132 vibration modes expected for the cation and its IL were performed by using two harmonic force fields with the SQMFF methodology and transferable scaling factors. The scaled harmonic force constants were also reported for both species. The Br confers a higher reactivity to [C8DABCO+][Br−], as suggested by analyses of frontier orbitals. Reasonable correlations were found between the experimental IR, Raman and NMR spectra and the corresponding theoretical ones.

Synthesis, structure, and properties of EuScCuS3 and SrScCuS3

The crystal structures of the first-synthesized compound EuScCuS3 and previously known SrScCuS3 are refined by Rietveld analysis of X-ray powder diffraction data. The structures are found to belong to orthorhombic crystal system, space group Cmcm, structural type KZrCuS3, with a ​= ​3.83413(3) Å, b ​= ​12.8625(1) Å, c ​= ​9.72654(8) Å (SrScCuS3) and a ​= ​3.83066(8) Å, b ​= ​12.7721(3) Å, c ​= ​9.7297(2) Å (EuScCuS3). The temperatures and enthalpies of incongruent melting are the following: Тm ​= ​1524.5 К, ΔHm ​= ​21.6 ​kJ•mol−1 (SrScCuS3), and Тm ​= ​1531.6 К, ΔHm ​= ​26.1 ​kJ•mol−1 (EuScCuS3). Ab initio calculations of the crystal structure and phonon spectrum of the compounds were performed. The types and wavenumbers of fundamental modes were determined and the involvement of ions participating in the IR and Raman modes was assessed. The experimental IR and Raman spectra were interpreted. EuScCuS3 manifests a ferromagnetic transition at 6.4 ​K. The SrScCuS3 compound is diamagnetic. The optical band gaps were found to be 1.63 ​eV (EuScCuS3) and 2.24 ​eV (SrScCuS3) from the diffuse reflectance spectra. The latter value is in good agreement with that calculated by the DFT method. The narrower band gap of EuScCuS3 is explained by the presence of 4f-5d transition in Eu2+ ion that indicates a possibility to control the band gap of the chalcogenides by the inclusion of Eu. The activation energy of crystal structure defects, being the source of additional absorption in the NIR spectral range, was found to be 0.29 ​eV.

Preferred protonation site of a series of sulfa drugs in the gas phase revealed by IR spectroscopy

Sulfa drugs are an important class of pharmaceuticals in the treatment of bacterial infections. The amido/imido tautomerism of these molecules in their neutral form has been widely discussed in the literature. Here, we study the protonation preferences of sulfa drugs upon electrospray ionization (ESI) using IR action spectroscopy of the ionized gas-phase molecules in a mass spectrometer. Our set of molecules includes sulfanilamide (SA), the progenitor of the family of sulfa drugs, and the actual, sulfonamide nitrogen substituted, sulfa drugs sulfamethoxazole (SMX), sulfisoxazole (SIX), sulfamethizole (SMZ), sulfathiazole (STZ), sulfapyridine (SP) and sulfaguanidine (SG). IR multiple photon dissociation (IRMPD) spectra were recorded for the protonated sulfa drugs using a Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR-MS) and an optical parametric oscillator/amplifier (OPO/OPA) as well as the FELIX free electron laser (FEL) as IR sources. The OPO provides tunable IR radiation in the NH stretch region (3100–3700 cm^{-1}), while the FEL covers the fingerprint region (520–1750 cm^{-1}). Comparison of experimental IR spectra with spectra predicted using density functional theory allowed us to determine the gas-phase protonation site. For SA, the sulfonamide NH_2 group was identified as the protonation site, which contrasts the situation in solution, where the anilinic NH_2 group is protonated. For the derivative sulfa drugs, the favored protonation site is the nitrogen atom included in the heterocycle, except for SG, where protonation occurs at the sulfonamide nitrogen atom. The theoretical investigations show that the identified protonation isomers correspond to the lowest-energy gas-phase structures.

IRMPD spectroscopy and quantum chemistry calculations on mono- and bi-metallic complexes of acetylacetonate ligands with aluminum, iron, and ruthenium ions.

Metal-ligand cluster ions are structurally characterized by means of gas-phase infrared multiple photon dissociation spectroscopy. The mass-selected complexes consist of one or two metal cations M3+ (M = Al, Fe, or Ru) and two to five anionic bidentate acetylacetonate ligands. Experimental IR spectra are compared with different density functional theory calculations, namely, PBE/TZVP, B3LYP/6-31G*, and M06/6-31+G**. Frequency analysis was also performed at different levels, namely, scaled static harmonic and unscaled static anharmonic, or with ab initio molecular dynamics simulations at the PBE/TZVP level. All methods lead to simulated spectra that fit rather well with experimental data, and the spectral red shifts of several main bands, in the 1200 cm-1-1800 cm-1 range, are sensitive to the strength of the metal-ligand interaction and to the spin state of the ion. Due to the rigidity of those complexes, first principles molecular dynamics calculations provide spectra similar to that produced by static calculations that are already able to catch the main spectral signatures using harmonic calculations at the B3LYP/6-31G* level.

Spectral analysis and density functional theory study of tert-butylhydroquinone

Tert-butylhydroquinone (TBHQ) is an important food antioxidant. Based on density functional theory, the B3LYP functional is used to optimize the geometric configuration and calculate the frequency of TBHQ molecule in gas phase at a level of 6-311g (d, p) basis set. On this basis, based on the time-dependent density functional theory, SMD implicit solvent model is selected, and the first 50 excited states of molecule in ethanol solvent are calculated by using B3LYP functional and def2-TZVP basis set. Multiwfn software is used to analyze the vibration of IR spectrum, the influence of interaction among molecules on IR spectrum and the molecular orbital and electron-hole of UV spectrum. Experimentally, Fourier transform infrared spectrometer (FTIR) is used to measure the IR spectrum of TBHQ sample by KBr tablet method. The UV spectrum of the sample determined in the ethanol solvent by ultraviolet visible spectrophotometer. By comparative analysis, it can be seen that the theoretical spectra are in good agreement with the experimental spectra. The characteristic absorption peaks of each group in the IR spectra are obvious, and the theoretical peaks are in good agreement with the positions of the measured peaks. The hydrogen bonding of dimers and polymers in the TBHQ sample can weaken the O—H bond strength of a single molecule, thus weakening the vibration frequency of the O—H bond and resulting in a wide peak at 3670–3070 cm<sup>–1</sup> in the experimental IR spectrum. The UV spectra are mainly formed from the ground state to the first, second, sixth and seventh excited state. The maximum absorption peak in the UV spectrum is below 200 nm and is formed by the transitions of π→π* and σ→π*. The absorption peaks at 268.8 nm and 221.4 nm are formed by the transitions of n→π* and π→π*. It can be seen from the electron-hole distribution diagram that these four excitations are all electron local excitation. This study may play a certain role in understanding the molecular structure and excitation properties of TBHQ, as well as the formation mechanism of its IR and UV spectra, and also conduce to understanding its antioxidant properties.

Tetra(1,2,5-thiadiazolo)porphyrazines. 10. Synthesis, spectral characterization and DFT study of complexes with yttrium(III) and lutetium(III)

First complexes of tetra(1,2,5-thiadiazolo)porphyrazine with representatives of rare earth elements [TSDPzM(acac)] (M = Y and Lu) were prepared by complexation of the metal free macrocycle [TSDPzH2] with YIII and LuIII acetylacetonates in o-dichlorobenzene in the presence of DBU. The obtained complexes were characterized by MALDI-TOF mass-spectrometry, IR spectroscopy and by electronic absorption and fluorescence emission spectra. The DFT calculations performed for the model complexes [TSDPzM(Cl)] evidence that coordination of Y and Lu leads to considerable doming deformation of the TSDPz macrocycle and were used for the assignment of the characteristic bands observed in the experimental IR spectra.

Quantitative characterisation of the ring normal modes. Pyridine as a study case

In the present work, the vibrational normal modes (NM) of pyridine were revisited. Quantum Chemical calculations were performed to help understand the true nature of some ring related vibrational normal modes (RNM) and how they may be correlated with the electronic structure on the ring. The 27 vibrational normal modes were decomposed into the molecular internal coordinates, and the interest was focused on 7 of them, involving the in-plane ring motion. The electronic structure was analysed through frontier Molecular Orbitals (MO), maps of Molecular Electrostatic Potential surfaces (MEPs) and Natural Bond Orbital (NBO) analysis in a dynamic manner, wherein, each vibration was scanned. The present investigation is aimed to provide the Reader with a quantitative characterisation of the RNMs of pyridine.

DUAL EMISSION OF 2-AMINO-4-METHYLPYRIMIDINE: A THEORETICAL STUDY

DFT and TD-DFT calculations at the B3LYP/LANL2DZ level of theory are performed in order to explain the origins of dual fluorescence and uncover the relaxation pathways of 2-amino-4-methylpyrimidine (L). The computations are in good agreement with experimental data. A high-energy emission band in the photoluminescence spectrum of 2-amino-4-methylpyrimidine (λmax = 350 nm) is related to the fluorescence of monomer L. Comparison of calculated and experimental IR and absorption spectra reveals that in the solid state L molecules form supramolecular {N–H···N}n hydrogen bonded associates. The formation of such associates favors the excited state double proton transfer (ESDPT). Calculated 2D potential energy curves for the ground and first singlet excited states of dimeric associates L2 indicate the presence of two stable forms, L2-amino and L2-imino. The low-energy band in the emission spectrum of 2-amino-4-methylpyrimidine (λmax = 445 nm) is probably associated with the fluorescence of the L2-imino form. Both fluorescence bands have a mixed π–π*, n–π* character as is evidenced by frontier orbitals involved in S1–S0 transitions.

Structural Study and Vibrational Assignments of Anticonvulsant Topiramate by using DFT calculations and Two Harmonic Force Fields

B3LYP/6-311++G** calculations have been combined with the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of anticonvulsant topiramate (TPM) agent. The 123 vibration modes expected for TPM were completely assigned, considering two harmonic force fields. In one case, C2V symmetries were considered for both SO2 and NH2 groups, while in the other one C2V and C3V symmetries for the NH2 and SO3 groups, respectively. The calculated harmonic vibrational frequencies are consistent with the experimental IR and Raman spectra in the solid phase. Very good concordances were found between the theoretical structures in gas phase and aqueous solution and the corresponding experimental reported. Thus, the fused five-membered ring in TPM produces that the pyranose ring adopts distorted twist-boat conformation, as was experimentally observed. In solution, all calculations were performed with the self-consistent reaction force (SCRF) method by the integral equation formalism variant polarised continuum (IEFPCM) and universal solvation model density (SMD) models. The corrected solvation energy value for TPM in aqueous solution by total non-electrostatic terms and by ZPVE is -1066.10 kJ/mol. The bond orders have evidenced that the three O atoms are not linked of the same form to S atom. Hence, the S atom of TPM is practically tetra-coordinate in both media, as evidenced by the high negative MK and NPA charges on the O atoms linked to it. The AIM study supports the higher stability of TPM in the gas phase while the NBO calculations suggest higher stability in solution. Gap values support the higher reactivity of TPM in solution than in the gas phase. The scaled force constant for both cases are reported for the first time. Comparisons of predicted 1H- and 13C-NMR spectra with the corresponding experimental ones reveal very good concordances.

2-Etoksi-6-[(E)-[(2-Hidroksifenil)imino]metil]fenol Türevi Schiff Bazlarının Sentezi ve Teorik Çalışmalar

2-Etoksi-6-[(E)-[(2-hidroksifenil)imino]metil]fenol türevi Schiff bazları (4-kloro-2-((3-etoksi-2-hidroksibenziliden)amino)fenol; 5S1 ve 2-((3-etoksi-2-hidroksibenziliden)amino)-4-metilfenol); 5S2 bileşikleri sentezlenmiştir. Karekterizasyonu 1H ve 13C NMR, elemental analiz ve FT-IR Spektrometresi ile yapılmıştır. Bileşiklerin ve olası tautomer formlarının kararlı konformasyonları teorik hesaplamalarla belirlenmiştir. Tüm hesaplamalar; kararlı konformasyonlar kullanılarak ve vakumda B3LYP/6-311g(2d,p) yöntemiyle yapılmıştır. Hesaplamalarda bileşiklerin enerjileri, kararlı taotomer formları, H-bağları, Mulliken yükleri, dipol momentleri, Çözücüyle erişilebilen yüzey alanı (Solvent accessibility surface), Moleküler elektrostatik potansiyel değerleri (MEP) (Molecular electrostatic potentials values), HOMO, LUMO ve enerji bant aralığı enerjileri (HOMO, LUMO and band gap energies) hesaplamaları yapılmıştır. Deneysel ve teorik IR, 1H ve 13C NMR uyumu incelenmiştir.