ANALYSIS OF VIBRATIONAL ABSORPTION INTENSITIES IN BENZENE AND METHYL BENZENES

被引：14

作者：

GALABOV, B ^{[1
]}

ILIEVA, S ^{[1
]}

GOUNEV, T ^{[1
]}

STEELE, D ^{[1
]}

机构：

[1] UNIV LONDON,ROYAL HOLLOWAY & BEDFORD NEW COLL,DEPT CHEM,EGHAM TW20 0EX,ENGLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 273卷

关键词：

D O I：

10.1016/0022-2860(92)87077-9

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：

Vibrational absorption intensities in the gas phase for toluene-d0, toluene-d8 and p-xyelene-d0 have been determined. An optimized set of dipole-moment derivatives associated with aromatic and methyl group vibrations have been determined using an appropriate double-mode refinement process from the experimental infrared intensity data for benzene-d0, toluene-d0 and toluene-d8. The signs of intensity parameters are determined by 4-31G ab initio MO calculations. The set of dipole derivatives is used in predicting the spectrum of p-xylene.

引用

页码：85 / 98

页数：14

共 24 条

[11]

GRIBOV LA, 1964, INTENSITY THEORY INF

[12]

GUSSONI M, 1976, J CHEM PHYS, V65, P34

[13]

ILIEVA S, 1990, CROAT CHEM ACTA, V63, P143

[14] INFRARED INTENSITIES OF CH STRETCHING BANDS IN PARTIALLY DEUTERATED COMPOUNDS, AND EFFECTS OF CONFORMATION AND SUBSTITUTION [J].

KINDNESS, A ;

MCKEAN, DC ;

STEWART, D .

JOURNAL OF MOLECULAR STRUCTURE, 1990, 224 :363-384

[15]

La Lau C., 1971, Spectrochimica Acta, Part A (Molecular Spectroscopy), V27a, P2073, DOI 10.1016/0584-8539(71)80105-8

[16] NEW LIGHT ON THE STRETCHING VIBRATIONS, LENGTHS AND STRENGTHS OF CH, SIH AND GEH BONDS [J].

MCKEAN, DC .

JOURNAL OF MOLECULAR STRUCTURE, 1984, 113 (MAR) :251-266

[17] INFRARED INTENSITIES AND CORIOLIS INTERACTIONS IN ETHYLENE [J].

NAKANAGA, T ;

KONDO, S ;

SAEKI, S .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (05) :2471-2478

[18] A SIMPLEX-METHOD FOR FUNCTION MINIMIZATION [J].

NELDER, JA ;

MEAD, R .

COMPUTER JOURNAL, 1965, 7 (04) :308-313

[19]

OVEREND J, 1963, INFRARED SPECTROSCOP, P368

[20] FORCE-FIELD, DIPOLE-MOMENT DERIVATIVES, AND VIBRONIC CONSTANTS OF BENZENE FROM A COMBINATION OF EXPERIMENTAL AND ABINITIO QUANTUM CHEMICAL INFORMATION [J].

PULAY, P ;

FOGARASI, G ;

BOGGS, JE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3999-4014

← 1 2 3 →