微波和量子化学研究烯丙基二氟硅烷（H(2)C=CHCH(2)SiF(2)H）。

Microwave and quantum chemical study of allyldifluorosilane (H(2)C=CHCH(2)SiF(2)H).

机构信息

Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, NO-0315 Oslo, Norway.

出版信息

J Phys Chem A. 2010 Jun 24;114(24):6608-12. doi: 10.1021/jp101950z.

DOI:10.1021/jp101950z

PMID:20504033

Abstract

The microwave spectrum of allyldifluorosilane (H(2)C=CHCH(2)SiF(2)H) has been investigated for the first time in the 28-80 GHz spectral interval at a temperature of -30 degrees C. The spectrum of the ground vibrational state of one conformer characterized by an anticlinal orientation for the C=C-C-Si chain of atoms and a synclinal conformation for the C-C-Si-H link has been assigned. This rotamer was found to be at least 2 kJ/mol more stable than further rotameric forms. The spectroscopic investigation has been augmented with quantum chemical calculations employing the MP2 and B3LYP methods using the 6-311++G(3df,3pd) basis set. The theoretical predictions are generally in good agreement with the experimental results.

摘要

首次在-30°C 的温度下，在 28-80GHz 的光谱间隔内，研究了烯丙基二氟硅烷（H(2)C=CHCH(2)SiF(2)H）的微波光谱。已对由原子 C=C-C-Si 链的反式构象和 C-C-Si-H 键的顺式构象特征的一种构象的基态振动态的光谱进行了分配。已发现这种旋转异构体至少比进一步的旋转异构体形式稳定 2kJ/mol。通过使用 6-311++G(3df,3pd)基组的 MP2 和 B3LYP 方法进行的量子化学计算，补充了光谱研究。理论预测通常与实验结果吻合良好。