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.
authors.affiliation: VIGNAN'S Institute of Engineering for Women, Visakhapatnam 530017, A.P, India.
authors.forename: K
authors.initials: K
authors.lastname: Venkata Prasad
authors.affiliation: Department of Physics, Eng. College, Andhra University, Visakhapatnam, A.P 530003, India.
authors.forename: K
authors.initials: K
authors.lastname: Samatha
authors.affiliation: Department of Physics, Eng. College, Andhra University, Visakhapatnam, A.P 530003, India.
authors.forename: D
authors.initials: D
authors.lastname: Jagadeeswara Rao
authors.affiliation: Department of Physics, Eng. College, Andhra University, Visakhapatnam, A.P 530003, India.
authors.forename: C
authors.initials: C
authors.lastname: Santhamma
authors.affiliation: Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, India. Electronic address: mutgee@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.affiliation: Department of Colour and Polymer Chemistry, The University of Leeds, LS2 9jt, UK.
authors.forename: B
authors.initials: B
authors.lastname: Mark Heron
mesh_terms: D001577:Benzophenones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013816:Thermodynamics; D014732:Vibration
chemical_list: C000610432:3,4-dichlorobenzophenone; D001577:Benzophenones
keywords: DFT; FT-Raman; FTIR; HOMO; LUMO; MEP; NBO