Quantum chemical investigation of methyl vinyl ether and sulfide

被引：9

作者：

Abramov, AV ^{[1
]}

Vashchenko, AV ^{[1
]}

Frolov, YL ^{[1
]}

机构：

[1] RAS, Siberian Branch, Irkutsk Inst Chem, Irkutsk 664033, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 594卷

关键词：

methyl vinyl ether; methyl vinyl sulfide; ab initio calculation;

D O I：

10.1016/S0166-1280(02)00370-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations of methyl vinyl ether and sulfide are performed at the G2 theory level. The s-cis form is preferable for these compounds. The conformer energy differences are 8.01 kJ/mol (cis-trans) in ether and 6.92 kJ/mol in sulfide (cis-gauche). Second minima on the potential energy hypersurfaces correspond to planar trans form for ether and gauche form for sulfide (dihedral angle 135-155degrees). The best ratio computational time/calculation quality was achieved at B3LYP/D95+ +(d,p) and B3LYP/6-311G(2df,p) calculation. (C) 2002 Published by Elsevier Science B.V.

引用

页码：101 / 105

页数：5

共 29 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] INFRARED MATRIX SPECTROSCOPY OF METHYLVINYLETHER - STUDY OF CONFORMATION INTERCONVERSION BY THERMAL MOLECULAR-BEAMS AND BY INFRARED IRRADIATION [J].

BEECH, T ;

GUNDE, R ;

FELDER, P ;

GUNTHARD, H .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1985, 41 (1-2) :319-339

[3] NONBONDED ATTRACTION IN METHYL VINYL ETHER [J].

BERNARDI, F ;

EPIOTIS, ND ;

YATES, RL ;

SCHLEGEL, HB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (09) :2385-2390

[4] ROTATIONAL-ISOMERISM AND BARRIERS TO INTERNAL-ROTATION IN METHYL VINYL ETHER AND 3-FLUOROPROPENE [J].

CADIOLI, B ;

PINCELLI, U .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 (06) :991-&

[5] MOLECULAR-STRUCTURES OF THE ROTATIONAL ISOMERS OF METHYL VINYL ETHER FROM INFRARED AND RAMAN-SPECTRA AND NON-EMPIRICAL CALCULATIONS [J].

CADIOLI, B ;

GALLINELLA, E ;

PINCELLI, U .

JOURNAL OF MOLECULAR STRUCTURE, 1982, 78 (3-4) :215-228

[6] MICROWAVE SPECTRUM CONFORMATION DIPOLE MOMENT AND BARRIER TO INTERNAL ROTATION IN METHYL VINYL ETHER [J].

CAHILL, P ;

GOLD, LP ;

OWEN, NL .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) :1620-&

[7] GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1293-1298

[8] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

[9] LOW-FREQUENCY VIBRATIONAL-SPECTRA, METHYL TORSIONAL POTENTIAL FUNCTIONS, AND INTERNAL ROTATIONAL POTENTIAL OF METHYL VINYL ETHER AND METHYL-D3 VINYL ETHER [J].

DURIG, JR ;

COMPTON, DAC .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (05) :2028-2035

[10] Infrared and Raman spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations for methyl vinyl sulfide [J].

Durig, JR ;

Durig, DT ;

Dickson, TJ ;

Jalilian, M ;

Jin, YP ;

Sullivan, JF .

JOURNAL OF MOLECULAR STRUCTURE, 1998, 442 (1-3) :71-92

← 1 2 3 →