Theoretical studies of borylphosphine and its conjugate base. II: Internal rotation and inversion transition states
Theoretical studies of borylphosphine and its conjugate base. II: Internal rotation and inversion transition states
复制标题
硼基膦及其共轭碱的理论研究。
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
W. Fink
中科院分区：
文献类型：
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作者：
T. Allen;W. Fink
BH 2 PH 2 和 BH 2 PH - 的旋转过渡态已通过从头算分子电子结构理论的方法使用高质量的基组进行了研究，并且我们对它们的分子几何形状、能量、偶极矩、简正振动模式和谐振频率进行了表征。 BH 2 PH 2 分子具有两种旋转过渡态，一种是在非平面基态以上 10.0 kcal/mol 处的 C s 对称性，一种是在 46.4 kcal/mol 处的 C 2v 对称性
The rotational transition states of BH 2 PH 2 and BH 2 PH - have been investigated by the methods of ab initio molecular electronic structure theory using basis sets of high quality, and we have characterized them with respect to their molecular geometries, energies, dipole moments, normal vibrational modes, and harmonic vibrational frequencies. The BH 2 PH 2 molecule has two rotational transition states, one of C s symmetry at 10.0 kcal/mol and one of C 2v symmetry at 46.4 kcal/mol above the nonplanar ground state