Conformational analysis of 2-methyl-1,3,2-dioxaborinane in the presence of an ammonia molecule |
| |
| Authors: | O Yu Valiakhmetova S A Bochkor V V Kuznetsov |
| |
| Institution: | (1) Ufa State Petroleum Technological University, ul. Kosmonavtov 1, Ufa, 450062, Russia;(2) Institute of Molecular and Crystal Physics, Ufa Scientific Centre, Russian Academy of Sciences, Ufa, Russia |
| |
| Abstract: | Nonempirical quantum chemical methods RHF//STO-3G, 3-21G and 6-31G(d) were used for the investigation of the conformational properties of molecular complexes of 2-methyl-1,3,2-dioxaborinane with ammonia (1:1). Two types of possible associates are revealed: with donor-acceptor N→B bond and with intermolecular NH···O hydrogen bond. Their calculated relative stability and conformational behavior are determined not only by the spatial orientation of the donor and the acceptor but also by the concepts of the used calculation approach. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
