THE FORMAMIDINE FORMIC-ACID DIMER - A THEORETICAL-EXAMINATION OF ITS EQUILIBRIUM STRUCTURE AND OF THE DOUBLE-PROTON-TRANSFER PROCESS

被引：22

作者：

AGRANAT, I ^{[1
]}

RIGGS, NV ^{[1
]}

RADOM, L ^{[1
]}

机构：

[1] HEBREW UNIV JERUSALEM,DEPT ORGAN CHEM,IL-91904 JERUSALEM,ISRAEL

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1991年 / 02期

关键词：

D O I：

10.1039/c39910000080

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C1 symmetry and that double-proton transfer takes place via an ion-pair structure of C2v symmetry in a stepwise process.

引用

页码：80 / 81

页数：2

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