Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline

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dc.contributor.authorPathak, SK
dc.contributor.authorSrivastava, R
dc.contributor.authorSachan, AK
dc.contributor.authorPrasad, O
dc.contributor.authorSinha, L
dc.contributor.authorAsiri, AM
dc.contributor.authorKarabacak, M
dc.date.accessioned2024-07-18T12:02:49Z
dc.date.available2024-07-18T12:02:49Z
dc.description.abstractComprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectral data (FT-TR and FT-Raman) of the title compound was compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better insight of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to study stability of the molecule arising from charge delocalization. UV-Vis spectrum of the title compound was also recorded and the electronic properties, such as Frontier orbitals and band gap energies were measured by TD-DFT approach. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule. H-1 and C-13 NMR spectra by using gauge including atomic orbital (GIAO) method of studied compound were compared with experimental data obtained. Moreover, the thermodynamic properties were evaluated. (C) 2014 Elsevier B.V. All rights reserved.
dc.identifier.issn1386-1425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/8698
dc.language.isoEnglish
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectAB-INITIO
dc.subjectVIBRATIONAL-SPECTRA
dc.subjectDIMERIC STRUCTURES
dc.subjectHOMO-LUMO
dc.subjectC-13 NMR
dc.subjectANILINE
dc.subjectACID
dc.subjectHYPERPOLARIZABILITY
dc.subjectASSIGNMENTS
dc.subjectGEOMETRIES
dc.titleExperimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline
dc.typeArticle

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