HYPERPOLARIZABILITIES OF TWISTED-INTRAMOLECULAR-CHARGE-TRANSFER (TICT) MOLECULES - A CASE-STUDY ON P-DIMETHYLAMINOBENZONITRILE (DMABN) AND P-DIMETHYLAMINONITROSOBENZENE (DMANB)

被引：13

作者：

SEN, R ^{[1
]}

MAJUMDAR, D ^{[1
]}

BHATTACHARYYA, SP ^{[1
]}

BHATTACHARYYA, SN ^{[1
]}

机构：

[1] UNIV CALCUTTA,DEPT PURE CHEM,CALCUTTA 700009,W BENGAL,INDIA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 04期

关键词：

D O I：

10.1016/0009-2614(91)80072-6

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：

The hyperpolarizabilities of DMABN and DMANB in the ground and a number of excited states (vertical) have been calculated by combining the MNDO geometry optimization with finite-field SCF-CI at the CNDO/S level of approximation. The procedure has been calibrated with respect to p-nitroaniline (PNA). The role of twisting around the -C-N<- bond - so important in the TICT process - and of pyramidality at the dimethylamino nitrogen centre in shaping hyperpolarizabilities in different electronic states is examined.

引用

页码：288 / 292

页数：5

共 17 条

[1]

[Anonymous], 2022, ORGANIC CHEM COLOUR

[2]

CHEMLA DS, 1987, NONLINEAR OPTICAL PR, V1

[3]

DELBENE J, 1968, J CHEM PHYS, V48, P1807

[4] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[5] CONTROL OF BULK DIPOLAR ALIGNMENT USING GUEST HOST INCLUSION CHEMISTRY - NEW MATERIALS FOR 2ND-HARMONIC GENERATION [J].

EATON, DF ;

ANDERSON, AG ;

TAM, W ;

WANG, Y .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (06) :1886-1888

[6] THE ELECTROSTATIC CALCULATION OF MOLECULAR ENERGIES .3. THE BINDING ENERGIES OF SATURATED MOLECULES [J].

HURLEY, AC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1954, 226 (1165) :193-205

[7] THE ELECTROSTATIC CALCULATION OF MOLECULAR ENERGIES .1. METHODS OF CALCULATING MOLECULAR ENERGIES [J].

HURLEY, AC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1954, 226 (1165) :170-178

[8] PICOSECOND TIME-RESOLVED ABSORPTION AND GAIN SPECTROSCOPY OF A GIANT-DIPOLE MOLECULE, 4-DIETHYLAMINO-4'-NITROSTILBENE, IN SOLUTION AND IN POLYMER FILM [J].

KOBAYASHI, T ;

OHTANI, H ;

KUROKAWA, K .

CHEMICAL PHYSICS LETTERS, 1985, 121 (4-5) :356-360

[9] EXCEPTIONAL 2ND-ORDER NON-LINEAR OPTICAL SUSCEPTIBILITIES OF QUINOID SYSTEMS [J].

LALAMA, SJ ;

SINGER, KD ;

GARITO, AF ;

DESAI, KN .

APPLIED PHYSICS LETTERS, 1981, 39 (12) :940-942

[10] PHOTOPHYSICS OF INTERNAL TWISTING [J].

LIPPERT, E ;

RETTIG, W ;

BONACICKOUTECKY, V ;

HEISEL, F ;

MIEHE, JA .

ADVANCES IN CHEMICAL PHYSICS, 1987, 68 :1-173

← 1 2 →