AN AM1 MOLECULAR-ORBITAL STUDY OF HYDROGEN-BONDING IN CRYSTALLINE NITROANILINES

被引：71

作者：

VINSON, LK

DANNENBERG, JJ

机构：

[1] CUNY HUNTER COLL,DEPT CHEM,695 PK AVE,NEW YORK,NY 10021

[2] CUNY GRAD SCH & UNIV CTR,NEW YORK,NY 10036

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1989年 / 111卷 / 08期

关键词：

D O I：

10.1021/ja00190a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2777 / 2781

页数：5

共 14 条

[1] A NEW 2-BODY WATER WATER POTENTIAL [J].

CLEMENTI, E ;

HABITZ, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (15) :2815-2820

[2] AM1 MOLECULAR-ORBITAL STUDY OF HYDROGEN-BONDING - GAS-PHASE HYDRATION OF PROTONATED DIAMINES [J].

DANNENBERG, JJ ;

VINSON, LK .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (20) :5635-5639

[3] AN AM1 AND ABINITIO MOLECULAR-ORBITAL STUDY OF WATER DIMER [J].

DANNENBERG, JJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (24) :6869-6871

[4] BASIS SET AND CORRELATION-EFFECTS ON COMPUTED HYDROGEN-BOND ENERGIES OF THE DIMERS (NH3)2, (OH2)2 AND (FH)2 [J].

DELBENE, JE .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2110-2113

[5] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[6] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[7] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].

DIERCKSEN, GHF ;

KRAEMER, WP ;

ROOS, BO .

THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274

[8] MOLECULAR-ORBITAL STUDY OF THE DIMERS (AHN)2 FORMED FROM NH3, OH2, FH, PH3, SH2, AND CIH [J].

FRISCH, MJ ;

POPLE, JA ;

DELBENE, JE .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (17) :3664-3669

[9] EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2 [J].

FRISCH, MJ ;

DELBENE, JE ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2279-2289

[10]

GALERA S, 1988, J MOL STRUC-THEOCHEM, V40, P101

← 1 2 →