ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION
ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION
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DOI：
10.1039/ft9938902631
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发表时间：
1993-08-07
期刊：
影响因子：
--
通讯作者：
VINCENT, MA
中科院分区：
文献类型：
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作者：
BURTON, NA;CHIU, SSL;VINCENT, MA
用从头算分子轨道方法对甲酰胺气相和溶液中C-N键旋转的结构和能量变化进行了理论研究。气相和丙酮中的势垒预测值与实验值吻合较好。使用一种新的反应路径跟踪技术研究了气相和水中的旋转细节。
The structural and energetic changes associated with C-N bond rotation in formamide both in the gas phase and in solution have been studied theoretically using ab initio molecular orbital methods. The barrier predicted in the gas phase and in acetone are in good agreement with experimental estimates. Details of the rotation in the gas phase and in water have been studied using a new reaction-path-following technique.