THEORETICAL CALCULATION OF THE HEIGHT OF THE BARRIER FOR OH ROTATION IN HYDROQUINONE

被引：15

作者：

KIM, K

JORDAN, KD

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00606-5

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：

Many-body perturbation theory and quadratic configuration interaction methods have been used to calculate the energies of the minimum-energy and transition state structures of hydroquinone. These calculations lead to the predictions that the trans isomer is about 40 cm(-1) more stable than the cis isomer and that the height of the barrier for OH rotation is about 790 cm(-1).

引用

收藏

页码：39 / 44

页数：6

相关论文

共 18 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[2] VIBRATIONAL SPECTRUM AND TORSION OF PHENOL [J].

BIST, HD ;

BRAND, JCD ;

WILLIAMS, DR .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1967, 24 (04) :402-&

[3] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[4]

DUNN TN, 1985, CHEM PHYS LETT, V121, P451

[5]

FRISCH MJ, 1991, GAUSSIAN 92

[6]

Hehre W.J., 1986, AB INITIO MOL ORBITA

[7] HIGH-RESOLUTION S(1)[-S(0)FLUORESCENCE EXCITATION-SPECTRA OF HYDROQUINONE - DISTINGUISHING THE CIS AND TRANS ROTAMERS BY THEIR NUCLEAR-SPIN STATISTICAL WEIGHTS [J].

HUMPHREY, SJ ;

PRATT, DW .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5078-5086

[8] THEORETICAL CALCULATION OF THE HEIGHT OF THE BARRIER FOR OH ROTATION IN PHENOL [J].

KIM, KS ;

JORDAN, KD .

CHEMICAL PHYSICS LETTERS, 1994, 218 (03) :261-269

[9]

KONSHIIN H, 1984, J MOL STRUCT, V110, P274

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].

KRISHNAN, R ;

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654