论文部分内容阅读
采用无参数Fenske-Hall自洽场分子轨道方法计算了氨的三类给予-接受型(D-A)加合物:氢键和锂键型H_3N-AX(A=H,Li;X=F,CI)、孤对-空位型H_3N-BX_3(X=H,F,CI,Br)和孤对-σ~*型H_3N-XX′(X,X′=F,Cl)的电子结构.利用所得波函数对上述体系进行了自然杂化轨道分析,给出了三类加合物D-A作用的定域图象.将分子价的概念推广于D-A作用体系的研究.结果表明,在形成D-A加合物时,氨分子价的增量与D-A作用强度呈单调变化.进而提出了用分子价来衡量加合物中D-A相互作用的强弱,指出了它们相互作用的共同特征在于使分子价的不饱和性得到补偿.
Three types of ammonium-adduct-acceptor (DA) adducts were calculated using the parameter-free Fenske-Hall self-consistent field orbital method: hydrogen bond and lithium bond type H_3N- AX (A = H, Li; X = F, CI (X = H, F, CI, Br) and lone pair -σ ~ * H_3N-XX ’(X, X’ = F, Cl) Function was used to conduct a natural hybrid orbital analysis of the above system and to give the localization images of three types of adduct DA action. The concept of molecular valence was extended to the study of DA action system. The results showed that in the formation of DA adduct , The monovalent changes of the increment of ammonia molecular weight and the intensity of DA show a monotonous change.And then we proposed the use of molecular weight to measure the strength of DA interactions in adducts and pointed out that the common feature of their interaction lies in the unsaturation Sex is compensated.