稀有气体原子插入N)H和O)H键的理论研究-河北师范大学学报.PDF

36 / 2 / 河北师范大学学报/ / Vol. 36 No. 2 2012 3 JOURNALOFHEBEI NORMAL UNIVERSITY/ Natural Science Edition/ Ma r. 2012 稀有气体原子插入N ) H 和O ) H 键的理论研究X 1 1 2 杨丽娟, 王西熙 , 孟令鹏 ( 1. , 071003; 2. , 050024) : B3LYP 6- 311+ + G* * ( Ar, Kr, Xe D VP ) X( X= Ar, Kr,Xe) N ) H . 9 ; 398. 11~ 815.02 kJ/ mol, H) X ,X) N , X . :N ) H X , . :; ; ; : O 641 :A : 1000-5854( 2012) 02-0165-07 Theoretical Investigation of Rare-gas Atom Inserting into N ) H and O) H Bonds 1 1 2 YANG Lijuan , WANG Xixi , MENG Lingpeng ( 1. College of Environmental Science and Engineering, North China Electric Power University, Hebei Baoding 071003, China; 2. Insititue of Quantum Chemistry, Hebei Normal University,Hebei Shijiazhuang 050024,China) Abstract:Rare-gas containing compounds from X(X= Ar, Kr, Xe) inserting into N ) H bond of imidazole, pyrrole, pyrazole were investigated at B3LYP/ 6-311+ + G( d, p) ( D VP basis sets for Ar, Kr and Xe) level. 9 stable rare-gas containing compounds were optimized.The relative energies of 9 stable rare-gas containing com- pounds are increased by 398. 11~ 815. 02 kJ/ mol.T he new forming H ) X bond is as strong as a normal hydro- gen bond and N ) X bond is something weaker than a normal hydrogen bond, so the products are of low ther- mostability.The electron density topological studies show that the reaction activ