INTRAMOLECULAR CHARGE-TRANSFER IN 5-PHENYL-3H-1,2-DITHIOLE-3-THIONE AND 5-PHENYL-3H-1,2-DITHIOLE-3-ONE DERIVATIVE MOLECULES FOR QUADRATIC NONLINEAR OPTICS

被引:10
作者
BOTREL, A
ILLIEN, B
RAJCZY, P
LEDOUX, I
ZYSS, J
机构
[1] FRANCE TELECOM,CTR NATL ETUD TELECOMMUN,DEPT ELECTR QUANT & MOLEC,F-92225 BAGNEUX,FRANCE
[2] ROLAND EOTNOS UNIV,DEPT ATOM PHYS,BUDAPEST,HUNGARY
来源
THEORETICA CHIMICA ACTA | 1993年 / 87卷 / 03期
关键词
5-PHENYL-3H-1,2-DITHIOLE-3-(ONE OR THIONE); HYPERPOLARIZABILITY; DIPOLE MOMENT; CHARGE TRANSFER; SOLVENT EFFECT;
D O I
10.1007/BF01112932
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
This paper deals with the theoretical and experimental studies of new sulfur-containing NLO chromophores: 5-phenyl-3H-1,2-dithiole-3-thione and 5-phenyl-3H-1,2-dithiole-3-one derivatives; ground-state and first (1)(pi pi*) excited states characteristics are determined within the framework of MNDO-PM3 and CNDO/S-CI methods. These results are confronted with the NLO response of these molecules. The intramolecular charge transfer is identified and its contribution to the quadratic nonlinear susceptibility estimated and shown to be the main feature. Theoretical and experimental solvent effects on pi --> pi* absorption bands are discussed. MNDO-PM3 finite-field first-order hyperpolarizabilities are compared to EFISH measurements. A preliminary CNDO/S parametrization of the sulfur atom in thio-carbonyl compounds is proposed and shown to be adequate for the description of electronic spectra.
引用
收藏
页码:175 / 194
页数:20
相关论文
共 42 条
[1]   QUADRATIC HYPERPOLARISABILITY OF SULFUR-CONTAINING SYSTEMS [J].
BARZOUKAS, M ;
JOSSE, D ;
ZYSS, J ;
GORDON, P ;
MORLEY, JO .
CHEMICAL PHYSICS, 1989, 139 (2-3) :359-367
[2]   PHOTOELECTRON-SPECTRA OF POLYNUCLEAR AROMATICS .3. EFFECT OF NONPLANARITY IN STERICALLY OVERCROWDED AROMATIC-HYDROCARBONS [J].
BOSCHI, R ;
CLAR, E ;
SCHMIDT, W .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) :4406-4418
[3]   SOLVATOCHROMISM OF A TYPICAL MEROCYANINE DYE - A THEORETICAL INVESTIGATION THROUGH THE CNDO SCI METHOD INCLUDING SOLVATATION [J].
BOTREL, A ;
LEBEUZE, A ;
JACQUES, P ;
STRUB, H .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1984, 80 :1235-1252
[4]   THEORETICAL SOLVENT EFFECTS ON MOLECULAR-STRUCTURE AND SPECTROSCOPIC PROPERTIES THROUGH THE VIRTUAL-CHARGE MODEL - APPLICATION TO THE INVERTED SOLVATOCHROMY OF BENZOPHENONE N-]PI-STAR AND PI-]PI-STAR ABSORPTION-BANDS [J].
BOTREL, A ;
CORRE, F ;
LEBEUZE, A .
CHEMICAL PHYSICS, 1983, 74 (03) :383-394
[5]  
Chemla D.S., 1987, NONLINEAR OPTICAL PR, V1
[6]  
FABIAN J, 1977, J PRAKT CHEM, V67, P446
[7]   FEMTOSECOND RESPONSE OF ELECTROOPTIC POLED POLYMERS [J].
FERM, PM ;
KNAPP, CW ;
WU, CJ ;
YARDLEY, JT ;
HU, BB ;
ZHANG, XC ;
AUSTON, DH .
APPLIED PHYSICS LETTERS, 1991, 59 (21) :2651-2653
[8]   ELECTRONIC-STRUCTURE OF SULFUR-COMPOUNDS .9. PHOTOELECTRON-SPECTRA OF VARIOUS 1,2-DITHIOLE-3-THIONES [J].
GONBEAU, D ;
GUIMON, C ;
DESCHAMPS, J ;
PFISTERGUILLOUZO, G .
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1975, 6 (02) :99-108
[9]   NONLINEAR OPTICAL-PROPERTIES OF 4-NITROANILINE MERCURIC DERIVATIVES AND 4-AMINO-4'-NITRODIPHENYL SULFIDE (ANDS) ANALOGS [J].
INOUE, S ;
ROBINSON, DW ;
COWAN, DO ;
KIMURA, M .
SYNTHETIC METALS, 1989, 28 (03) :D231-D236
[10]   A REEXAMINATION OF THE OXYGEN PARAMETERS IN THE CNDO-S METHOD - APPLICATION TO UV AND PHOTOELECTRON-SPECTRA OF PARA-BENZOQUINONE [J].
JACQUES, P ;
FAURE, J ;
CHALVET, O ;
JAFFE, HH .
JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (05) :473-479