期刊文献+
共找到1篇文章
< 1 >
每页显示 20 50 100
A Computational Evaluation of Bond Order and Charge Distributions in Isomeric Aminotroponiminiums and Their Benzo-Fused Derivatives 被引量:1
1
作者 S. N. Balasubrahmanyam Irishi N. Namboothiri Kuruvilla Pius 《Open Journal of Physical Chemistry》 2012年第1期15-22,共8页
This paper reports the results on the nature of bond-order and net charge distributions predicted by Ab initio Hartree- Fock procedures for 1-amino-2-iminio-, 1-amino-3-iminio- and 1-amino-4-iminiotropylium cations th... This paper reports the results on the nature of bond-order and net charge distributions predicted by Ab initio Hartree- Fock procedures for 1-amino-2-iminio-, 1-amino-3-iminio- and 1-amino-4-iminiotropylium cations that incorporate, in order, the 1,7-, 1,3- and 1,5-diazapentadienium (vinamidinium) elements. There appears to be very little contribution from tropylium-type charge distribution, the positive charges residing largely in the nitrogen atoms. The partial bond fixations and charge distributions show interesting variation in the three isomers. The 1,3-isomer in which the 1,3-diazapentadienium element is preserved in the favoured zigzag conformation appears to be relatively the best stabilized. The six isomeric benzo-fused derivatives arising from the three amino-iminiotropylium cations show similar differences in patterns of behaviour. Interestingly, the isomer in which a zigzag 1,3-diazapentadienium element is conjugated with a styrene moiety receives the deepest stabilization. While showing that the element largely contributes to the relative stabilization among the systems studied, contribution from certain stereochemical destabilizing factors may not be insignificant. 展开更多
关键词 Vinamidinium Element amino-iminiotropylium Cations Benzo-Fused amino-iminiotropylium DERIVATIVES Ab INITIO HARTREE-FOCK Procedures Partial Bond FIXATIONS Net Charge Distributions Stereochemical Factors
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部