A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

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dc.contributor.authorSrivastava R.
dc.contributor.authorAl-Omary F.A.M.
dc.contributor.authorEl-Emam A.A.
dc.contributor.authorPathak S.K.
dc.contributor.authorKarabacak M.
dc.contributor.authorNarayan V.
dc.contributor.authorChand S.
dc.contributor.authorPrasad O.
dc.contributor.authorSinha L.
dc.date.accessioned2024-07-22T08:10:43Z
dc.date.available2024-07-22T08:10:43Z
dc.date.issued2017
dc.description.abstractInvestigation of ground state geometry, molecular properties and electronic structure of methyl 1H-indol-5-carboxylate has been reported for the first time using the implements of density functional theory. The two possible conformers of the title compound were first optimized at B3LYP/6-31G(d) and then further at B3LYP, M06-2X and CAM-B3LYP functionals at 6-311++G(d,p) basis set. A comprehensive vibrational analysis has been performed for both the conformers at B3LYP/6-311++G(d,p). Good agreement between theoretical spectral data with experimental spectra has been obtained. Polarizability and first static hyperpolarizability have been compared at different functionals used in the present study. To estimate the intra-molecular delocalization along with the inter-molecular interaction, the NBO analysis has been done for monomer and dimer of the title molecule. Topological parameters at the bond critical point involved in intermolecular hydrogen-bonding have also been calculated using AIM theory to assess the strength of hydrogen bonding. Effects of solvents (water, carbon tetrachloride and chloroform) on the optimized geometry and the inter-molecular hydrogen bonding have been evaluated. UV–Vis spectrum of the title compound was also recorded and electronic properties such as frontier orbitals and their corresponding energy gap have also been calculated by TD-DFT approach. © 2017 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.molstruc.2017.02.084
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15362
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectCams
dc.subjectCarbon
dc.subjectCarboxylation
dc.subjectChemical bonds
dc.subjectDimers
dc.subjectElectronic properties
dc.subjectElectronic structure
dc.subjectGround state
dc.subjectHydrogen
dc.subjectHydrogen bonds
dc.subjectMolecular structure
dc.subjectOrganic solvents
dc.subjectSolvents
dc.subjectFirst static hyperpolarizability
dc.subjectFT-Raman
dc.subjectGround state geometry
dc.subjectInter molecular hydrogen bondings
dc.subjectIntermolecular hydrogen bonding
dc.subjectIntermolecular interactions
dc.subjectSolvent effects
dc.subjectTopological parameters
dc.subjectDensity functional theory
dc.titleA combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate
dc.typeArticle

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