DETERMINATION AND ANALYSIS OF THE FORMIC-ACID CONFORMATIONAL HYPERSURFACE

被引：93

作者：

PETERSON, MR ^{[1
]}

CSIZMADIA, IG ^{[1
]}

机构：

[1] UNIV TORONTO,DEPT CHEM,TORONTO M5S 1A1,ONTARIO,CANADA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 05期

关键词：

D O I：

10.1021/ja00499a003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An analytical conformational hypersurface was fitted to a total of 64 ab initio SCF energy points for formic acid. The geometries of the syn and anti minima, and the OH rotation and C-O-H in-plane inversion saddle points, were determined from the hypersurface. The syn and anti structures, as well as the saddle point for tautomerization (H transfer), were also found directly by complete geometry optimization. © 1979, American Chemical Society. All rights reserved.

引用

页码：1076 / 1079

页数：4

共 25 条

[1] A REINVESTIGATION OF STRUCTURE OF MONOMER AND DIMER FORMIC ACID BY GAS ELECTRON DIFFRACTION TECHNIQUE [J].

ALMENNINGEN, A ;

BASTIANSEN, O ;

MOTZFELDT, T .

ACTA CHEMICA SCANDINAVICA, 1969, 23 (08) :2848-+

[2] STUDY ON RATATIONAL SPECTRUM OF FORMIC ACID MOLECULE - STUDY ON ISOTOPIC SUBSTITUTIONS - USE FOR DETERMINATION OF MOLECULAR STRUCTURE [J].

BELLET, J ;

DELDALLE, A ;

SAMSON, C ;

STEENBECKELIERS, G ;

WERTHEIMER, R .

JOURNAL OF MOLECULAR STRUCTURE, 1971, 9 (1-2) :65-+

[3] INFRARED SPECTRA OF ISOTOPIC BICARBONATE MONOMER IONS [J].

BERNITT, DL ;

HARTMAN, KO ;

HISATSUNE, IC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (10) :3553-+

[4] DYNAMICAL CHARGE-TRANSFER THROUGH HYDROGEN-BONDS - HARTREE-FOCK CALCULATIONS OF VIBRATIONAL PROPERTIES OF FORMIC-ACID MONOMER AND CYCLIC DIMER [J].

BOSI, P ;

ZERBI, G ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (08) :3376-3386

[5]

DAVIDON WC, 1959, ANL5990 REP

[6]

DELBENE JE, 1975, THEOR CHIM ACTA, V36, P195, DOI 10.1007/BF00572559

[7]

HEHRE WJ, 1974, QUANTUM CHEM PROGRAM, V10

[8] AB-INITIO LCAO-MO-SCF CALCULATIONS ON FORMIC ACID, FORMATE ION, AND PROTONATED FORMIC ACID [J].

HOPKINSO.AC ;

YATES, K ;

CSIZMADI.IG .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :1784-&

[9] STRUCTURE OF THE MONOMER OF FORMIC ACID [J].

KARLE, IL ;

KARLE, J .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (01) :43-45

[10]

Karle J., 2002, J AM CHEM SOC, V66, P574, DOI [10.1021/ja01232a022, DOI 10.1021/JA01232A022]

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