摘要
在ＲＨＦ／ＳＴＯ－３Ｇ和ＳＴＯ－３Ｇ＊水平上用ａｂｉｎｉｔｉｏＳＣＦ方法优化得到１，２－二硒方酸（３，４－二羟基－３－环丁烯－１，２－二硒酮）三种平面异构体的平衡几何构型，发现三种平面异构体中ＺＺ型是能量最低构象。用ａｂｉｎｉｔｉｏ数值方法在ＲＨＦ／ＳＴＯ－３Ｇ＊水平上计算了三种平面异构体的谐振动频率。
Results of ab initio SCF calculations of 1,2 diselenosquaric acid are reported.The ZZ isomer is found to be the lowest enegy conformation of the three planar isomers.Vibrational frequencies have also been calculated for the three isomers.
出处
《化学研究与应用》
CAS
CSCD
1997年第5期469-472,共4页
Chemical Research and Application
关键词
二硒方酸
从头算
振动频率
diselenosquaric acid
Ab initio
Vibrational frequency
