重庆工商大学学报：自然科学版2012，Vol.29Issue(5)：85-91,7.
Nn（CH）8-nH8（n=0-7）环状结构与性质的理论研究
Theoretical Studies on the Structures and Properties of the Ring Isomers of Nn（ CH ）8-n H8 （ n = 0 - 7 ）
摘要
Abstract
With replacement of N atoms by -CH- groups one by one in the most stable ring isomer of NsH8, thirty-two possible isomers of Nn （CH） s-n Hs （ n = 0 - 7 ） have been designed amd optimized at 6-311 ＋ ＋ G ＊ ＊ level and by using B3LYP method of density functional theory. The natural bond orbital（NBO） theory and atoms in molecules （AIM） analysis are carried out to study the bonding nature and relative stabilities of these compounds. G3MP2 method is applied to calculating their energies and heats of formation. The result indicates that the hypereonjugation effect from lone pair electrons of the nitrogen atoms to adjacent C-N bonds is the major factor which caused the change of the C-N bond length. With the increase of replacement of the number of nitrogen atoms by isoeleetronic species -CH- groups, the heats of formation of the isomers decrease gradually, but the energies increase gradually and linearly.关键词
氮氢化合物/密度泛函理论/能量/生成热Key words
hydronitrogen compound/density functional theory (DFF)/energy/heat of formation分类
化学化工引用本文复制引用
孙丽..Nn（CH）8-nH8（n=0-7）环状结构与性质的理论研究[J].重庆工商大学学报：自然科学版,2012,29(5):85-91,7.基金项目
重庆市教委自然科学基金资助项目（09JY029-038-2）. （）
