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, FAM
dc.contributor.authorEl-Emam, AA
dc.contributor.authorPathak, SK
dc.contributor.authorKarabacak, M
dc.contributor.authorNarayan, V
dc.contributor.authorChand, S
dc.contributor.authorPrasad, O
dc.contributor.authorSinha, L
dc.date.accessioned2024-07-18T12:05:06Z
dc.date.available2024-07-18T12:05:06Z
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.
dc.identifier.issn0022-2860
dc.identifier.other1872-8014
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/9548
dc.language.isoEnglish
dc.publisherELSEVIER
dc.subjectSELF-CONSISTENT-FIELD
dc.subjectAB-INITIO
dc.subjectMOLECULAR GEOMETRIES
dc.subjectVIBRATIONAL-SPECTRA
dc.subjectRAMAN-SPECTRA
dc.subjectFT-RAMAN
dc.subjectIR
dc.subjectENERGIES
dc.subjectINDOLES
dc.subjectGROWTH
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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