MOLECULAR MECHANICS SIMULATIONS OF THERMODYNAMIC FUNCTIONS AND INFRARED-SPECTRA OF ALKANES

被引：32

作者：

MIWA, Y ^{[1
]}

MACHIDA, K ^{[1
]}

机构：

[1] KYOTO UNIV,FAC PHARMACEUT SCI,SAKYO KU,KYOTO 606,JAPAN

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1988年 / 110卷 / 15期

关键词：

D O I：

10.1021/ja00223a046

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：5183 / 5189

页数：7

共 45 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[2] CONFORMATIONAL FREE-ENERGY DIFFERENCE (-DELTA-GDEGREES VALUE) OF METHYL-GROUP IN METHYLCYCLOHEXANE - ACCURATE DETERMINATION BY DIRECT, LOW-TEMPERATURE NUCLEAR MAGNETIC-RESONANCE METHOD [J].

BOOTH, H ;

EVERETT, JR .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1976, (08) :278-279

[3]

BURKERT U, 1982, MOL MECHANICS

[4] INTRAMOLECULAR ELECTRICAL AND DYNAMICAL INTERACTIONS IN FORMALDEHYDE - A DISCUSSION BASED ON INFRARED INTENSITY DATA [J].

CASTIGLIONI, C ;

GUSSONI, M .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3534-3542

[5] PROTON CHEMICAL SHIFTS FOR ALKYL DERIVATIVES [J].

CAVANAUGH, J ;

DAILEY, BP .

JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (04) :1099-&

[6] NON-POTENTIAL ENERGY (NPE) EFFECTS IN ORGANIC-CHEMICAL REACTIONS - DEVELOPMENT OF A SUITABLE FORCE-FIELD [J].

CHALK, CD ;

HUTLEY, BG ;

MCKENNA, J ;

SIMS, LB ;

WILLIAMS, IH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (02) :260-268

[7] HEATS OF COMBUSTION AND STRAIN ENERGIES OF BICYCLO N.M.0!ALKANES [J].

CHANG, S ;

BOYD, RH ;

MCNALLY, D ;

SHARYTEH.S ;

HICKEY, MJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (10) :3109-&

[8] LOW-FREQUENCY RAMAN-SPECTRUM AND ASYMMETRIC POTENTIAL FUNCTION FOR INTERNAL-ROTATION OF GASEOUS NORMAL-BUTANE [J].

COMPTON, DAC ;

MONTERO, S ;

MURPHY, WF .

JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (26) :3587-3591

[9] EFFECTIVE ATOMIC CHARGE MODEL FOR INFRARED INTENSITIES [J].

DECIUS, JC .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 57 (03) :348-362

[10] A SIMPLE MO-LCAO METHOD FOR THE CALCULATION OF CHARGE DISTRIBUTIONS IN SATURATED ORGANIC MOLECULES [J].

DELRE, G .

JOURNAL OF THE CHEMICAL SOCIETY, 1958, (NOV) :4031-4040

← 1 2 3 4 5 →