AN EMPIRICAL FORCE-FIELD .1. ALKANES

被引：38

作者：

DILLEN, JLM

机构：

[1] Department of Chemistry, University of Pretoria, Pretoria

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 05期

关键词：

D O I：

10.1002/jcc.540160508

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new empirical force field for saturated hydrocarbons is presented. It is applicable to gaseous and crystalline alkanes that do not contain four- or three-membered rings. The force field allows the calculation of structural, thermodynamic, and vibrational properties of both simple and highly strained molecules to an accuracy comparable to experiment. Vibrational frequencies are improved considerably as compared to MM3. (C) 1995 by John Wiley and Sons, Inc.

引用

收藏

页码：595 / 609

页数：15

相关论文

共 96 条

[81] TOTAL SYNTHESIS OF DODECAHEDRANE [J].

PAQUETTE, LA ;

TERNANSKY, RJ ;

BALOGH, DW ;

KENTGEN, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (16) :5446-5450

[82]

RASMUSSEN K, 1985, POTENTIAL ENERGY FUN

[83]

SCHACHTSCHNEIDE.JH, 1963, SPECTROCHIM ACTA, V19, P117

[84] THE STEPWISE HEATS OF HYDROGENATION OF BARRELENE, AN ABINITIO STUDY [J].

SCHMITZ, LR ;

ALLINGER, NL ;

FLURCHICK, KM .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (04) :281-287

[85]

SHENHAV H, 1981, CRYST STRUCT COMMUN, V10, P1181

[86]

SHIMANOUCHI T, TABLES MOL VIBRATI 1, P16

[87]

SHULMAN JM, 1984, J AM CHEM SOC, V106, P1202

[88] THE TWIN-CHAIR CONFORMATION OF BICYCLO[3.3.1]NONANE - DIFFERENTIAL DISTORTIONS OF THE RINGS IN 9-CYCLOHEXYLBICYCLO[3.3.1]NONAN-9-OL - AN X-RAY-DIFFRACTION STUDY [J].

SIM, GA .

TETRAHEDRON, 1983, 39 (07) :1181-1185

[89]

SNYDER RG, 1965, SPECTROCHIM ACTA, V21, P169

[90] SPECTROSCOPIC DETECTION OF TWIST-BOAT CONFORMATION OF CYCLOHEXANE - DIRECT MEASUREMENT OF FREE-ENERGY DIFFERENCE BETWEEN CHAIR AND TWIST-BOAT [J].

SQUILLACOTE, M ;

SHERIDAN, RS ;

CHAPMAN, OL ;

ANET, FAL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (11) :3244-3246

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