摘要
用RHF自洽场从头计算在STO-3G基组水平上优化了顺式和反式丙烯酸的平衡构型.在此基础上对其进行了拓扑分析研究,发现顺式丙烯酸的平衡构型是一环状结构,H(5)和H(7)之间有弱键相连.但H(5)和H(7)之间键的键鞍点靠近环鞍点,说明它是一不稳定构型,H(5)-H (7)键有断裂的趋势.这也能说明反式结构比顺式更稳定.
The geometries of cis-acrylic acid and trans-acrylic acid are optimized by means of RHF/STO-3G. The topological properties of titled molecules are studied. It is found that in cis-acrylic acid, a ring structure is formed. The newly formed bond bond between atom H(5)and atom H(7) is weak compared with normal chemical bonds and the bond critical point of the newly formed bond is near the ring critical point of the molecule, showing that this structure is unstable, the weak bond tends to break. Thus the energy of trans-acrylic is lower than that of cis-acrylic. The comparison of the topologi- cal properties of the titled molecules are also discussed.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1993年第3期394-397,共4页
Journal of Beijing Normal University(Natural Science)
基金
Supported by the National Natural Science Foundation of China
关键词
拓扑
丙烯酸
临界点
量子化学
topology
charge density
acrylic acid
critical point
