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

共 25 条

[1] AN ALGORITHM FOR THE LOCATION OF TRANSITION-STATES
BAKER, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) : 385 - 395
[2] AN ALGORITHM FOR GEOMETRY OPTIMIZATION WITHOUT ANALYTICAL GRADIENTS
BAKER, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (05) : 563 - 574
[3] ION-PAIRS IN PROTEINS
BARLOW, DJ
THORNTON, JM
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1983, 168 (04) : 867 - 885
[4] AN ANALYSIS OF THE INFRARED AND RAMAN-SPECTRA OF THE FORMIC-ACID DIMER (HCOOH)2
CHANG, YT
YAMAGUCHI, Y
MILLER, WH
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (24) : 7245 - 7253
[5] GUANIDINE DERIVATIVES ACTING AT HISTAMINERGIC RECEPTORS
DURANT, GJ
[J]. CHEMICAL SOCIETY REVIEWS, 1985, 14 (04) : 375 - 398
[6] NONDISSOCIATIVE PROTON-TRANSFER IN 2-PYRIDONE-2-HYDROXYPYRIDINE - AN ABINITIO MOLECULAR-ORBITAL STUDY
FIELD, MJ
HILLIER, IH
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (05): : 617 - 622
[7] FRISCH MJ, 1990, GAUSSIAN 90
[8] FRISCH MJ, 1984, GAUSSIAN 86
[9] FULSCHER MP, 1988, J MOL STRUCT, V165, P319
[10] HEHRE WJ, 1986, INITIO MOL ORBITAL T

← 1 2 3 →