Vibrational Spectroscopic Study of （E）-3-（4-fluorophenyl）-N-[4-（phenylamino） quinazoline-7-yl] Acrylamide

• 作者: CHEN Jie ZHANG Yang ZHAO Hui-Ming
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 丙烯酰胺 喹唑啉 苯基 振动光谱 氨基 B3LYP方法 氟 标题化合物
• 年，卷（期）: 2012,（8）
• 页码范围: 1111-1120
• 页数: 10页
• 分类号: O633.22|TQ463.5
• 语种: 英文

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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	ZHAO Hui-Ming		1	0	0.0	0.0
2	ZHANG Yang		1	0	0.0	0.0
3	CHEN Jie		1	0	0.0	0.0