Spectroscopic Studies and Structural Activity Investigations of 2E-1-(3-Bromothiophene-2-yl)-3-(4-Chlorophenyl) prop-2-en-1-one

被引：0
|
作者：
Anitha, K. [1 ]
Nataraj, A. [1 ]
Narayana, B. [2 ]
机构：
[1] SRM Inst Sci & Technol, Dept Phys, Chennai 600089, Tamil Nadu, India
[2] Mangalore Univ, Dept Studies Chem, Mangalagnagotr 574199, India
来源：
7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019) | 2019年 / 2117卷
关键词：
FT-IR and FT-Raman spectra; HOMO; LUMO and MEP; NONLINEAR-OPTICAL RESPONSE; ELECTRONIC-STRUCTURE; FT-RAMAN; IR;
D O I：
10.1063/1.5114596
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density Functional Theory (DFT) have been executed to study the vibrational frequencies of 2E-1-(3Bromothiophene-2-yl)-3-(4-Chlorophenyl) prop-2-en-1-one (BTCP). The FT-IR and FT-Raman spectra has been experimentally observed within the region 4000-400 cm-1 and 3500-100 cm-1 were related to the theoretical wave numbers investigated at B3LYP/6-31+G (d, p) basis set. Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) refers to the inter and intra molecular interactions. The nucleophilic and electrophilic reactive sites of the molecule are determined with Molecular Electrostatic Potential (MEP) surface map that is been sketched over the optimized geometry of the molecule.
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页数：4
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