ABINITIO STUDY OF THE DECONJUGATION IN TRISUBSTITUTED BD3 BORON SYSTEMS (D = OH, NH2, BH4)

被引：7

作者：

VOLATRON, F

DEMACHY, I

机构：

[1] Laboratoire de Chimie Théorique (URA 506, ICMO), Université de Paris-Sud, 91405 Orsay Cedex

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 198卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)85047-E

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been performed on BD3 systems with D = OH, NH2, and BH4. The energy curves for the synchronous rotation of the pi-donor substituents about the B-D linkage have been computed in each case. For D = OH and D = NH2, the lowest energy is found for theta = 0-degrees whereas the minimum is obtained for theta = 27.5-degrees for D=BH4. In all cases, the energy curves are flat in the range O-degrees-30-degrees. These results are discussed in the light of experimental data. A rationale of the quasi-free rotation is given through an orbital analysis.

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页码：253 / 258

页数：6

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