Vibrational Spectroscopic Study of (E)-3-(4-fluorophenyl)-N-[4-(phenylamino) quinazoline-7-yl] Acrylamide |
| |
作者姓名: | ZHAO Hui-Ming ZHANG Yang CHEN Jie |
| |
作者单位: | Department of Biological and Chemical Engineering,Jiaxing University,Zhejiang 314001,China |
| |
摘 要: | Geometry optimization and subsequent harmonic vibration calculations of prior synthesized (E)-3-(4-fluorophenyl)-N-4-(phenyl-amino) quinazoline-7-yl] acrylamide were carried out by DFT/B3LYP method with both 6-31G and 6-311G basis sets.The Infrared (IR) spectrum of the title compound was recorded in the field of 400-4000 cm 1 and then assigned.The correlation analyses between the scaled theoretical vibration frequencies and the experimental ones indicate that there exist good linearity relationships since the correlation coefficients R 2 are larger than 0.999.The intramolecular interactions existed in the title molecule were confirmed by the Atoms in molecules (AIM) method,and their influences on the absorption frequency were also investigated.
|
关 键 词: | (E)-3-(4-fluorophenyl)-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide B3LYP IR spectra atoms in molecules (AIM) method |
本文献已被 CNKI 维普 万方数据 等数据库收录! |