CALCULATION OF ENTHALPIES OF HYDROGENATION OF HYDROCARBONS

被引：12

作者：

IBRAHIM, MR ^{[1
]}

FATAFTAH, ZA ^{[1
]}

SCHLEYER, PV ^{[1
]}

STOUT, PD ^{[1
]}

机构：

[1] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,D-8520 ERLANGEN,FED REP GER

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1987年 / 8卷 / 08期

关键词：

D O I：

10.1002/jcc.540080810

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1131 / 1138

页数：8

共 19 条

[1] HEATS OF HYDROGENATION AND FORMATION OF SOME 5-MEMBERED RING COMPOUNDS BY MOLECULAR MECHANICS CALCULATIONS AND DIRECT MEASUREMENTS [J].

ALLINGER, NL ;

DODZIUK, H ;

ROGERS, DW ;

NAIK, SN .

TETRAHEDRON, 1982, 38 (11) :1593-1597

[2] EXTENDED BASIS SET STUDIES OF HYDROCARBON MOLECULAR-ORBITAL ENERGIES [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

CHEMICAL PHYSICS LETTERS, 1975, 36 (01) :1-5

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[4]

COX JD, 1970, THERMOCHEMISTRY ORGA

[5] ABINITIO HEATS OF FORMATION OF MEDIUM-SIZED HYDROCARBONS .2. USE OF 2ND-ORDER CORRELATION ENERGIES [J].

DISCH, RL ;

SCHULMAN, JM ;

SABIO, ML .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (07) :1904-1906

[6] EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].

HARIHARAN, PC ;

POPLE, JA .

CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+

[7]

HEHRE WJ, 1984, AB INITIO MOL ORBITA

[8] ATOM EQUIVALENTS FOR RELATING ABINITIO ENERGIES TO ENTHALPIES OF FORMATION [J].

IBRAHIM, MR ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :157-167

[9] ESTIMATION OF ZERO-POINT ENERGIES OF COMPOUNDS CONTAINING N-ATOMS, O-ATOMS, CL-ATOMS, AND F-ATOMS [J].

IBRAHIM, MR ;

FATAFTAH, ZA .

CHEMICAL PHYSICS LETTERS, 1986, 125 (02) :149-154

[10]

Jensen J. L, 1976, PROG PHYS ORG CHEM, V12, P189

← 1 2 →