摘要
脂肪族胺、醇和醚的气相质子亲合能(PA)与N、O原子所带电荷(qx)、烷基的极化效应指数(PEI)以及N、O原子的sp^3杂化轨道能量[E_X(sp^3)]的关系可以表示为:PA(kJ/mol)=2383.5547-1060.3351qx+59.4247∑PEI-117.0142E_X(sp^3)。上式较好地表达了脂肪族胺、醇和醚气相碱性变化的共同规律。
In this paper, the gas phase proton affinity ( PA ) of aliphatic amines, alcohols and ethers is expressed as a function of the atomic charge qX(X = N or O atom) , the Polarizability Effect Index ( PEI) of alkyl group and the hybrid sp3 orbital energy EX(sp3) (X= N or O atom): PA(kJ/mol) = 2383.5547 - 1060.3351qX+ 59.4247PEI - 117.0142EX(sp3) . This novel general formula can better elucidate the change rule of PA for the title compounds.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2000年第2期258-262,共5页
Chinese Journal of Organic Chemistry
基金
湖南省教委资助项目
关键词
胺
醇
醚
质子亲合能
脂肪族
气相碱性
分子结构
amine, alcohol, ether, proton affinity energy, polarizability effect index
