摘要
用从头计算法在HF/6-31G~*基组水平上研究了NH_4^++NH_3→NH_3+NH_4^+,NH_4^++NH_2CH_3→NH_3+NH_3CH_3^+,NH_4^++NH(CH_3)_2→NH_3+NH_2(CH_3)_2^+以及NH_3CH_3^++NH_2CH_3→NH_2CH_3+NH_3CH_3^+等4个体系的质子传递反应的机理.结果表明:(1)上述质子传递反应均具有双阱型的势能面,质子沿N(1)、N(2)连线直接传递;(2)质子受体分子中的甲基对质子传递起促进作用,而质子给体离子中的甲基则阻碍质子的传递。
Proton transfer processes of the system NH4+ + NH3→NH3 + NH4+ , NH4+ + NH2CH3→NH3+NH3CH3+ , NH4++NH(CH3)2→NH3+NH2(CH3)2+ and NH3CH3++NH2CH3→NH2CH3+NH3CH3+ have been studied by ab initio SCF method at RHF/6-31G level. The results show that: (1) there are two potential wells on each potential surface of these four systems and the proton transfers directly along the line between the two nitrogen atoms; (2) the methyl substitutent in the molecule which accepts proton promotes the proton transfer and that in the molecule which donates proton hinders the proton transfer.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第7期1078-1082,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
质子传递
反应机理
从头计算
甲基取代效应
Proton transfer, Reactive mechanism, ab initio method, Methyl substituting effect