LANL2DZ Basis Set Research Articles

Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights

A copper (II) complex with the asymmetric bidentate Schiff-base ligand (E)-2-(((4-chlorophenyl) imino) methyl) phenol was synthesized and characterized using FTIR and UV–VIS spectroscopy. Photoluminescence studies were conducted on both the copper (II) complex and the free ligand. XRD analysis revealed the copper (II) complex crystallizes in the monoclinic system, space group P21/c. The complex structure was optimized using DFT calculations with B3LYP/6-31G+(d,p) and Lanl2dz basis sets, with QTAIM and NBO analyses confirming complex formation. The energy gap of the copper (II) complex was determined to be 3.701 eV (alpha state) and 2.764 eV (beta state). MEP analysis of the optimized structure indicated a hydrophobic environment around the nitrogen atom, with the molecule exhibiting overall hydrophobicity. The chlorine atoms were identified as potential nucleophilic sites. The antimicrobial efficacy of a Schiff base copper (II) complex was evaluated against selected pathogenic bacteria (B. subtilis, B. megaterum, K. pneumoniae, E. coli) and the fungus Candida albicans. Among these C. albicans for complex showed larger zones (11–15.5 mm) at higher concentrations such as 2 and 2.5 mg/mL. Molecular docking studies suggested strong binding affinity between the complex and the target protein, this was further supported by obtained root means square deviations, root means square fluctuations, radius of gyration and hydrogen bond values during simulations. The binding free energy between BSA and the copper (II) complex was calculated as −8.7 kcal/mol, indicating significant interaction. However, only weak van der Waals interactions were observed between the complex and DNA. Toxicity studies revealed the copper (II) complex had minimal irritant effects on ocular and cutaneous tissues, with a low lethal dose. In comparison, Tricresyl phosphate showed moderate to severe ocular irritancy and modest cutaneous irritancy.

Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study.

Single-atom catalytic systems constitute an intriguing research topic due to their inherently different chemical behavior as compared to classic heterogeneous catalysts. In this study, cluster systems representing single late transition metal atoms adsorbed on anatase were constructed starting from previously generated periodic models and subjected to a density functional theory (DFT) benchmark study. The ability of different density functional approximations representing all rungs of the Jacob's Ladder classification to accurately describe bond lengths and adsorption energies was assessed for these clusters with the aim of revealing the functional that allows to retain the structural characteristics of the initial periodic system, while also delivering reliable energetics. In this regard, our results indicate that optimisation of the clusters with the meta-GGA functionals TPSS or RevTPSS provides the lowest mean unsigned error and root-mean-square deviations with respect to the periodic models. Moreover, these functionals and, to a slightly lesser degree, PW91 were also found to provide adsorption energies that are statistically the least deviating from the CCSD(T) reference data. More complex hybrid functionals appear to be performing less well. Cluster geometries were determined at the Kohn-Sham DFT level using the LANL2DZ basis set for the transition metals and the Pople 6-31G(d) basis set for O and H. The density functional approximations considered were SVWN, PBE, BP86, BLYP, PW91, TPSS, RevTPSS, M06L, M11L, B3LYP, PBE0, M06, M06-2X, MN15, ωB97X-D, CAM-B3LYP, M11, and MN12-SX. Reference adsorption energies of the metals on the support cluster were obtained at the CCSD(T)/LANL2TZ (transition metals)/6-311 + + G(d,p)//RevTPSS/LANLD2DZ (transition metals)/6-31G*. Besides the above-mentioned functionals, energy calculations using the double-hybrid functionals, DSDPBEP86, PBE0-DH, and B2PLYP, were also performed. All adsorption energy calculations were carried out on the RevTPSS geometries.

Synthesis, characterization, DFT computational studies and biological activity of transition metal complexes derived from 4-(((6-nitrobenzo[d]thiazol-2-yl)imino)methyl)benzene-1,3-diol

A series of Co(II), Ni(II), Cu(II), Zn(II) complexes have been synthesized with a benzothiazole azo dye containing tridentate (NNO) donor ligand 4-(((6-nitrobenzo[d]thiazol-2-yl)imino)methyl)benzene-1,3-diol derived from 2-amino-6-nitrobenzothiazole and 2,4-dihydroxybenzaldehyde. The structures of the novel ligand and metal complexes were identified and confirmed via various spectroscopic techniques (FT-IR,1H NMR,13C NMR, UV-Vis, mass spectrometry), TGA-DTA, powder X-ray diffraction, and DFT calculations. The optimal structural parameters and chemical reactivity of the ligand and metal complexes have been investigated using Density Functional Theory calculations (DFT/B3LYP,6-31G** and LanL2DZ basis sets) to provide insight about their frontier molecular orbitals (FMO) and molecular electrostatic potential (MESP). In vitro DPPH radical scavenging techniques have been used to assess the antioxidant activity of the ligand and complexes, indicating good antioxidant activity. The Ni(II) complex was the most potent with the lowest IC50 values. The in vitro antibacterial activities have been explored by screening against bacteria (Bacillus subtilis) and bacteria (E. coli) exhibiting significant activity against the tested strains of bacteria with Zn(II) complex as most potent with the lowest MIC value against E. coli and B. subtilis) and highest zone of inhibition against E. coli and B. subtilis at 1000 μg/mL concentration). The antifungal activity of complexes against Aspergillus niger and Candida albicans indicate that the Co(II) complex is most active for C. albicans and Zn(II) complex for A. niger .

Investigation of pivalic acid-derived organotin(IV) carboxylates: Synthesis, structural insights, interaction with biomolecules, and computational studies

Herein, six homoleptic and heteroleptic tri-organotin(IV) complexes (1–6) of pivalic acid (HL) were synthesized using 2,2′-bipyridine (bipy) and organotin(IV) chlorides, with a general formula of R3SnL/R3SnLbipy, where R = CH3, C4H9, and C6H5. The structure of the complexes was established in the solid phase via FT-IR spectroscopy and in solution through multinuclear NMR spectroscopy. The variety of coordination modes was implemented by the carboxylate group of pivalic acid, which is reflected in the FT-IR data and also supported by the single crystal XRD analysis for complex 5. The single crystal data revealed the presence of a five-coordinated distorted trigonal bipyramidal geometry for complex 5. The structural and electronic details of the complexes were also evaluated by the application of density functional theory through the Lanl2DZ basis set. The ability of complexes to inhibit the AChE and BChE was assessed in vitro as well as theoretically through molecular docking studies and the results were promising. The complexes 4 and 5 showed high inhibitory potency and could be a potential drug candidate. The DNA binding mode of the complexes was studied using UV–Vis spectroscopy and cyclic voltammetry. The findings revealed that these complexes readily intercalate into DNA via a spontaneous process. Additionally, an effective binding of the complexes with surfactant cetyl trimethyl ammonium bromide (CTAB) through a spontaneous process also proved them valuable in pharmacology.

Molecular design and characterization of the PANI/yttrium oxide multifunctional nanocomposite material

A detailed density functional theory study was conducted on the nanocomposites formed by polyaniline and yttrium oxide clusters, employing the mixed 6-311G(d,p)/LANL2DZ basis set. The investigation identified the formation of the nanocomposites through strong covalent bonding and moderate electrostatic interactions, resulting in significant binding energies. These interactions contributed to a reduction in the band gap, increased electron activity, and higher chemical reactivity compared to pure polyaniline. The formation of the nanocomposites induced a redshift in the UV-vis absorption spectra, moving the maximum absorption wavelength from the ultraviolet to the visible region, indicating n-type doping. Natural bond orbital analysis confirmed the role of yttrium oxide clusters as electron acceptors, with polyaniline serving as an electron donor.

Mongrel synthesis of tin (IV) based 3-aminopyridine with hydrogen halides: Structural, optical, thermal analysis, DFT, Hirshfeld surface analysis and antibacterial investigations

The novel organic-inorganic hybrid materials (C5H7N4)2 [SnCl6] 2- (1) and (C5H7N4)2 [SnBr6]2-(2) have been synthesized and characterized by single-crystal X-ray diffraction at room temperature. Both compounds demonstrate the crystal system was triclinic with Pī space group. Hirshfeld surface analysis investigate the intermolecular interactions and crystal packing derived by single-crystal XRD data reveals the closer contacts associated with strong interactions. Infrared spectrum of both compounds shows the NH stretching band at 3396 cm−1 which indicates a protonated amine group. The product crystals optical characteristics were inspected using UV–visible and photoluminescence spectroscopy. The thermal characteristics were evaluated simultaneously using thermogravimetric (TG) and differential thermal analysis. Tin formal oxidation state was determined as +4 through bond valence sum calculations and CSM shows the ideal octahedral geometry of the anions. DFT calculations utilizing the B3LYP method with the LanL2DZ basis set provide optimized geometries and molecular electrostatic potential maps. We explored the energy difference between (HOMO) and (LUMO) orbitals to understand molecular electrical transport capabilities. The biological activity of the investigated compounds are examined against pathogens which indicates efficacy against bacterial strains.

Theoretical investigation of norfloxacin hybrid compounds with silver, copper, and gold metals as potential anticancer agents

The strategy of drug repurposing and repositioning in developing hybrid molecules is significant in drug discovery. Norfloxacin (Nor) hybrids, part of the fluoroquinolone class of antibiotics, have demonstrated anticancer properties. Various norfloxacin metal complexes have been synthesized and evaluated for their anticancer potential through docking simulations using AutoDock Vina. To preliminarily identify potential molecular targets for these anticancer compounds, docking studies were conducted with a variety of enzymes and receptor proteins associated with the cell cycle, cell growth, and DNA replication. These targets included cyclin dependent protein kinase-2 (CDK-2), CDK-6, DNA topoisomerases I and II, B cell lymphoma-2 (Bcl-2), and vascular endothelial growth factor receptor-2 (VEGFR-2). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were conducted utilizing the B3LYP functional with the 6-311G++ and LanL2DZ basis sets. This study investigated the optimized geometries, molecular electrostatic potential (MEP) maps, key molecular properties, and HOMO-LUMO energy gaps of Nor, Nor zwitterionic structure, and its synthesized compounds ([Ag2(Nor)2](NO3)2, [Cu(Nor)2(H2O)2]SO4.5H2O, and [Au(Nor)2(H2O)2]Cl3). KEY WORDS: Norfloxacin, Anticancer agents, DFT/ TD-DFT, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(6), 1775-1790. DOI: https://dx.doi.org/10.4314/bcse.v38i6.21

Theoretical investigation of complexes of uranyl(II), vanadyl(II) and zirconyl(II) with vitamin B13 as candidate compounds as anti-nonalcoholic fatty liver disease and Diabetes mellitus targets

Density functional theory (DFT) calculations were carried out utilizing the B3LYP functional in conjunction with the 6-311G++ and LanL2DZ basis sets to explore the molecular properties and geometries of Vitamin (Vit) B13 and its complexes with Uranyl (II), Vanadyl (II), and Zirconyl (II). The optimized structures, molecular electrostatic potential maps, key molecular properties, and HOMO-LUMO energy gaps of these compounds were systematically examined to gain insights into their electronic characteristics and stability. Bioactivity screenings of the synthesized complexes were performed using molecular docking studies to investigate their interactions with diabetes mellitus (DM) target proteins, specifically the Insulin Receptor (IR) (PDB ID: 1IR3) and the peroxisome proliferator-activated receptor-γ (PPARγ) (PDB ID: 3K8S). These receptors play pivotal roles in the PPAR and AMP-activated protein kinase (AMPK) signaling pathways, which are essential for protecting against nonalcoholic fatty liver disease (NAFLD). The docking results highlighted the binding affinities and potential bioactivity of Vit B13 and its metal complexes, suggesting their promise as therapeutic agents against DM and NAFLD. This comprehensive computational study provides valuable insights into the molecular interactions and electronic properties of these compounds, paving the way for further experimental validation and potential pharmaceutical applications. KEY WORDS: Vitamin B13, Metal complexes, Diabetes mellitus, Molecular docking, DFT Bull. Chem. Soc. Ethiop. 2024, 38(6), 1743-1757. DOI: https://dx.doi.org/10.4314/bcse.v38i6.19

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices

Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.

Shining a light on Co(terpyridine)2 complexes: Unravelling the impact of ligand substitution at the 4’-position on optical and electrochemical properties through experimental and theoretical investigations

The present work involves synthesis, characterisation and study of absorption, emission and electrochemical properties of cobalt(III) bis-terpyridine complexes with varying substituent at the 4’-position of the central pyridine ring of terpyridine moiety. The work clearly demonstrates the modulation of the light harvesting window with changing the substituent viz. phenyl, naphthalenyl and thienyltriphenylamine. The naphthalenylterpyridine based cobalt complex shows considerable room temperature luminescence. Cyclic voltammetry data of the complexes reveal a reversible CoIII/II based redox feature. DFT based structure optimisations for all the complexes were performed at the B3LYP level using 6-31G (d,p) and LANL2DZ basis sets. TD-DFT based theoretical calculations were performed with the optimised structures to simulate the experimental absorption spectrum for all the complexes and hence the electronic transitions for the observed absorption peaks were assigned.

Synthesis, characterization, and crystal features of a mixed ligand binuclear Zinc(II) acyl pyrazolone complex: DFT, Hirshfeld surface analysis and anti-malarial activity evaluation

A novel binuclear [Zn2(L2C)2(HQ)2] complex with mixed ligands was synthesized using pyrazolone-based derivative (L2C) (1-(3-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)(4-nitrophenyl)methanone) as the primary ligand and 8-hydroxyquinoline (8-HQ) as the secondary ligand. Single crystal analysis revealed that each zinc(II) atom is penta-coordinated, involving four O-atoms from two pyrazolone ligands and two N-atoms from the 8-hydroxyquinoline. Two hydroxyl O-atoms from the 8-hydroxyquinoline also bridge the zinc atoms, leading to a distorted square pyramidal geometry. The structure of the complex was further characterized using 1H NMR, FT-IR, UV–vis, TGA, and elemental analysis. The compounds’ electronic behaviour, stable geometry, MEP surfaces, and FMO analysis were studied using density functional theory (DFT) at the B3LYP level with the LanL2DZ basis set. These theoretical results were compared with the experimental structural data of the [Zn2(L2C)2(HQ)2] complex. The complex was tested for its ability to inhibit Plasmodium falciparum in vitro.

Spectroscopic Characterizations and DFT Calculations of Olanzapine: Thermochemistry, HOMO-LUMO, FT-IR, MEP, and Hirshfeld Surface (HS) Analyses

Olanzapine (OZ) was investigated quantum chemically using Density Functional Theory (DFT) approach, and its surface was analyzed spectrochemically. To obtain the optimized structure, which serves as the basis for all other calculations, the LanL2DZ basis set was used. DFT method has employed to investigate the analysis of the title compound, with a specific focus on its ground state, which corresponds to the minimum energy state. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained. The energy gap between HOMO and LUMO orbitals was determined to be 3.937 eV. HOMO-LUMO band gap (BG) emphasizes that adequate charge transfer has occured within the molecule. In this context, Molecular Electrostatic Potential (MEP) surface analysis was investigated, and thermochemical properties of OZ (C17H20N4S-molecular formula) were obtained and reported. The Hirshfeld surfaces including di, de, dnorm, shape index, curvedness, and fragment patch of C17H20N4S were pictured and discussed.

Design, characterization and implementation of cost-effective sodium alginate/water hyacinth microspheres for remediation of lead and cadmium from wastewater

The aquatic plant water hyacinth was dried then cross-linked with sodium alginate to produce ionic cross-linked microspheres. The mechanism of controlling cadmium (Cd) and lead (Pb) in wastewater was tested by DFT at B3LYP level using LANL2DZ basis set. Modeling results indicated that the hydrated metals could interact with sodium alginate (SA)/water hyacinth (WH) microspheres through hydrogen bonding. Adsorption energies showed comparable results while total dipole moment and HOMO/LUMO band gap energy showed slight selectivity towards the remediation of Pb. FTIR spectra of cross-linked microspheres indicated that WH is forming a composite with SA to change its structure into a microsphere to remove Cd and Pb from water. Raman mapping revealed that the active sites along the surface of the microspheres enable for possible adsorption of metals through its surface. This finding is supported by molecular electrostatic potential and optical confocal microscopy. Atomic absorption spectroscopy results confirmed that the microspheres are more selective for Pb than Cd. It could be concluded that WH cross-linked with SA showed the potential to remove heavy metals through its unique active surface as confirmed by both molecular modeling and experimental findings.

Elucidating the crystal structures of heteronuclear salen complexes CuL-CdX2 with experimental and computational methods

Two novel heteronuclear salen-type complexes, CuL1-CdCl2 and CuL2-CdI2, have been successfully synthesized and characterized. The characterization processes utilized single-crystal X-ray diffraction, elemental, and FT-IR analysis, revealing the structural properties of the complexes. In both complexes, the Cu(II) ion exhibited an approximate square planar geometry (CuN2O2), where the deprotonated phenoxide-type ligand L2− coordinated to form N2O2. Conversely, For CuL1-CdCl2, the Cd(II) ion displayed a trigonal prismatic geometry, surrounded by two chlorine atoms and four oxygen atoms. Intermolecular and intramolecular interactions within the complex were facilitated by CH···Cl, CH···N, and CH···O hydrogen bondings. For CuL2-CdCl2, the Cd(II) ion displayed a trigonal prismatic geometry, surrounded by two iodine atoms and four oxygen atoms. Intermolecular interactions within the complex were facilitated by weak CH···I hydrogen bonding, while the overall stability of the framework was ensured through weak π···π stacking interactions. According to the Hirshfeld surface analysis results, the H···H contacts constitute a large part of the total surface area for both complexes; this highlights the importance of hydrogen bond interactions in stabilizing the crystal arrangement. The theoretical analysis of the complexes was executed by using Becke's three-parameter hybrid functional for the exchange component and the Lee-Yang-Parr (LYP) correlation function with the LanL2DZ basis set to achieve the optimized geometrical parameters. The results showed that experimental and theoretical calculations were in agreement.

A computational investigation of XnK(X = Mn, Fe, co; n = 1–8) clusters by density functional theory

The properties of XnK(X = Mn, Fe, Co; n = 1–8) clusters have been systematically investigated using quantum calculations of LANL2DZ basis sets at the PBE1PBE level. By optimizing different structural isomers, we determined the ground state structure of XnK clusters, which tends to be compact as the cluster size increases. In order to study the stability of clusters, the average binding energies, dissociation energies and second-order difference of total energies of XnK clusters are calculated. The results show that the stability of FenK clusters is comparable to that of ConK clusters, and both are higher than that of MnnK clusters. Finally, the chemical activity and magnetic properties of the clusters are discussed. The dissociation energies, second-order difference of total energies, HOMO-LUMO energy gaps, and magnetic moments of the ground-state clusters show an irregular oscillatory behavior with atomic number. Fundamental insights obtained in this study can be useful in the design of Mn-K/Fe-K/Co-K catalysts.

QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se2M3(CO)10]2- (M=Cr, Mo, W).

This research aims to offer a deeper understanding of the bonding interactions between M-Se and M-CO and how these interactions change across the group 6 transition metal series: [Se2M3(CO)10]2- (M = Cr, Mo, W). It also seeks to explore the impact of carbonyl groups on M-M interactions within the clusters. Seven criteria, which are based on QTAIM properties, have been considered and compared with the corresponding criteria in other transition metal clusters. The results confirm that no such bond critical points or bond baths occur between transition metals, which instead have 5c-7e bonding interactions delocalized over their five-membered M3(μ-Se)2 ring, as evidenced by the non-negligible nonbonding delocalization indices. The topological properties of three bond clusters, Cr-Se, Mo-Se, and W-Se, resemble those of "intermediate closed shell characters," which combine covalent and electrostatic properties. Source function calculations indicated that the bonded Se atom contributed the most to each Cr-Se and Mo-Se bcp. The OCO atoms and nonbonded Se atoms also contributed to some extent. However, metal atoms act as sinks rather than as sources of electron density. In contrast, the majority of the metal atoms, both bonded and nonbonded, contribute to Cr-W bcps. Analysis of the delocalization indices δ(M…O) in the three clusters indicates that CO significantly contributes to Cr π-back donation in cluster 1. In contrast, no π-back donation occurs from CO to Mo or W in clusters 2 or 3, respectively. The B3P86 hybrid functional was used for computations in the Gaussian 09 software. The LanL2DZ basis set was employed for Cr, Mo, and W, while the 6-31G (d, p) basis set was used for C, O, and Se atoms. We performed QTAIM analysis using the AIM2000 and Multiwfn packages, incorporating B3P86/WTBS for Cr, Mo, and W atoms. The 6-311++G(3df,3pd) basis set was used for C, O, and Se atoms. Additionally, we utilized the ELF and SF.

Biosensor for the early diagnosis of lung cancer: A DFT study on the applicability of metal-doped graphene structures

The usability of metal-doped graphene structures as biosensor was investigated to develop a preliminary diagnosis of lung cancer in this study. The adsorption and sensing properties of graphene structures formed by doping metal atoms (Pt, Pd, Ni, Ir and Cu) toward aniline, toluene, styrene and benzene gases were examined. Using the DFT/WB97XD method with 6–31 G (d, p)/LANL2DZ basis sets, significant charge transfer from the target gases to the metal-doped graphene structures were observed. After adsorption, the HOMO-LUMO gap values of graphene structures doped with Pt, Cu, and Ni atoms have decreased. All adsorption processes are spontaneous according to the adsorption Gibbs free energy. The findings indicate that copper-doped and platinum-doped graphene have strong potential as electronic and work function sensors for detecting aniline, toluene, styrene, and benzene, which are biomarkers for lung cancer.

Exploring charge transfer effects on linear, non‐linear optical, and dye‐sensitized solar cell properties: A DFT and TD‐DFT investigation of carbazole and aniline‐based dyes

AbstractThe efficacy of aniline and carbazole‐based sensitizers used in dye‐sensitized solar cells (DSSCs) is correlated with the trends in density functional theory (DFT) based charge transfer (CT) and non‐linear optical (NLO) properties since both DSSC and NLO properties highly rely on CT properties. The aniline‐based donors showed a higher degree of planarity over carbazole‐based donor sensitizers. This improved planarity in aniline‐based sensitizers is attributed to efficient charge transfer and higher dipole moment. The efficient CT within the sensitizers is confirmed with bond‐length alternation (BLA), bond order alternation (BOA), and quinoid character (QC). A direct correlation of band‐gap (EG) with μ, ω, η, and Γ is witnessed. Time‐dependent DFT (TD‐DFT) results of vertical excitation demonstrated similar trends that are observed practically. Indeed, we observed a direct correlation between α and β and the experimentally observed DSSC efficiency. DFT and TD‐DFT methods, linear, employed for computing the CT and linear and DSSC properties as implemented in Gaussian 09. NLO properties were simulated through single‐point polar calculations. B3LYP and PBE1PBE functionals were used for geometry optimization. The linear and NLO properties were determined in various functionals, that is, global hybrid and range‐separated hybrid functionals. A polarizable continuum model (PCM) was used for solvation studies. To understand the realistic picture of the dye@TiO2 cluster, dye bound on TiO2 clusters were optimized using a LANL2DZ basis set specifically for the Ti atom.

Design amino acids Schiff base ligands and their Cu(II) and Zn(II) complexes as potent anticancer agent on human lung carcinoma, efficient CT-DNA binder, antibacterial and mesomorphic properties

A new mesogenic amino acid Schiff base ligands of the type Potassium (E)-4-((4-(hexadecyloxy)-2-hydroxybenzylidene)amino)butanoate (HL1) and Potassium (E)-6-((4-(hexadecyloxy)-2-hydroxybenzylidene)amino)hexanoate (HL2) and their copper(II) and zinc(II) complexes have been successfully synthesized and characterized by various elemental analyses, UV–visible, FT-IR, 1HNMR , 13CNMR , ESI-MS and thermogravimetric analysis (TGA). Both the ligands were found to exhibit mesophase with multiple textures as revealed from the polarizing optical microscope (POM) and differential scanning calorimetry (DSC). The metal complexes were found to exhibit efficient CT-DNA interaction and antibacterial activity against both Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli). The complexes were assessed for their in-vitro anticancer efficacy against A549 cell line and findings indicate notable cytotoxicity effect which is comparable to that of standard drug, cisplatin. The Density Functional Theory (DFT) study of the compounds was carried out by using LanL2DZ and 6–31 G (d, p) basis set with meta-hybrid Truhlar's functional M06–2X in order to obtain the optimized geometry.

Benzothiazole-derived Compound with Antitumor Activıiy: Molecular Structure Determination Using Density Functional Theory (Dft) Method

The Gaussian computational chemistry software package was employed to investigate the molecular structure and energetics of benzothiazole, a compound known for its anti-tumor properties. Density functional theory (DFT) calculations were conducted using the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) method, coupled with the LanL2DZ basis set. Molecular structure optimization was carried out to determine the most stable configurations of the benzothiazole compound. Furthermore, thorough analyses of molecular orbital energies, molecular properties, and molecular electrostatic potential surface maps were performed on the optimized molecular system. Our current research suggests that the compound 2-(4-aminophenyl) benzothiazole, containing benzothiazole, maybe a potential drug candidate for free radical species on cells due to its anti-cancer properties.