명상도서관
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
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- 자료유형학술지논문
- 저자명Venkata Prasad, K.,Samatha, K.,Jagadeeswara Rao, D.,Santhamma, C.,Muthu, S.,Mark Heron, B.
- 학회/출판사/기관명Elsevier Science B.V., Amsterdam.
- 출판년도2015
- 언어영어
- 학술지명/학위논문주기SPECTROCHIMICA ACTA PART A
- 발행사항Vol.151No.-[2015]_x000D_
- ISBN/ISSN
- 소개/요약The 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.
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