Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

K Venkata Prasad, K Samatha, D Jagadeeswara Rao, C Santhamma, S Muthu, Mark Heron

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Abstract

The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone.

LanguageEnglish
Pages644-654
Number of pages11
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume151
Early online date3 Jul 2015
DOIs
Publication statusPublished - 5 Dec 2015
Externally publishedYes

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reactivity
Electric dipole moments
Molecules
Vibrational spectra
electric moments
Potential energy
electric dipoles
Density functional theory
Carrier concentration
Charge transfer
molecules
Absorption spectra
energy distribution
dipole moments
Thermodynamic properties
thermodynamic properties
selectivity
potential energy
charge transfer
methodology

Cite this

@article{7893d2f67ba84f78b6ab88fa0e12b6e4,
title = "Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods",
abstract = "The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone.",
keywords = "Benzophenones, Models, Molecular, Molecular Conformation, Quantum Theory, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Thermodynamics, Vibration, Journal Article, Research Support, Non-U.S. Gov't",
author = "{Venkata Prasad}, K and K Samatha and {Jagadeeswara Rao}, D and C Santhamma and S Muthu and Mark Heron",
note = "Copyright {\circledC} 2015 Elsevier B.V. All rights reserved.",
year = "2015",
month = "12",
day = "5",
doi = "10.1016/j.saa.2015.07.001",
language = "English",
volume = "151",
pages = "644--654",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
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TY - JOUR

T1 - Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

AU - Venkata Prasad, K

AU - Samatha, K

AU - Jagadeeswara Rao, D

AU - Santhamma, C

AU - Muthu, S

AU - Heron, Mark

N1 - Copyright © 2015 Elsevier B.V. All rights reserved.

PY - 2015/12/5

Y1 - 2015/12/5

N2 - The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone.

AB - The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone.

KW - Benzophenones

KW - Models, Molecular

KW - Molecular Conformation

KW - Quantum Theory

KW - Spectrophotometry, Ultraviolet

KW - Spectroscopy, Fourier Transform Infrared

KW - Spectrum Analysis, Raman

KW - Thermodynamics

KW - Vibration

KW - Journal Article

KW - Research Support, Non-U.S. Gov't

U2 - 10.1016/j.saa.2015.07.001

DO - 10.1016/j.saa.2015.07.001

M3 - Article

VL - 151

SP - 644

EP - 654

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

ER -