CX_3NO(X=F、Cl)分子结构和稳定性的ab initio研究

AN ab initio STUDY ON THE MOLECULAR STRUCTURES AND STABILITIES OF CF_3NO, CF_2CINO_3, CFCI_2NO_3 AND CCI_3NO

本文用STO-3G基组对分子CF_3NO(1)、CF_2ClNO(2)、CFCI_2NO(3)和CCl_3NO(4)的各种可能存在的稳定构型进行了研究.结果表明:(1)卤素与氧在同侧的构型比其它构型稳定;(2)在同一分子中,Cl与O同侧比F与O同侧更为稳定;(3)分子从1至4稳定性下降.本文计算结果与实验符合较好。

The molecular structures and stabilities of CF_3NO(1), CF_2ClNO(2) CFCl_2NO(3)and CCl_3NO(4) have been studied by ab initio method at STO-3G level. The resultsindicated that eclipsed geometry is stabler in the molecules, in 2 or 3, the geome-try which Cl is in same side with O is stabler than the geometry which F is in sameside with O and the stabilities of the molecules decrease from 1 to 4, Ab initio re-sults are in agreement with experimental results.