INVESTIGATION OF SOME PHOTOCHROMIC STRUCTURES BY MOLECULAR MECHANICS AND SCF-MO CALCULATIONS

被引：10

作者：

POMMIER, H

SAMAT, A

GUGLIELMETTI, R

机构：

[1] FAC SCI & TECH ST JEROME,CIMM,URA 1411,F-13397 MARSEILLE 13,FRANCE

[2] FAC SCI LUMINY,CNRS,LP CRMC2,F-13288 MARSEILLE 09,FRANCE

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1994年 / 246卷

关键词：

D O I：

10.1080/10587259408037820

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

In order to predict the geometry and electronic spectra of spiropyrans and spirooxazines, the validity of some semi-empirical methods has been checked. Results show that both AM1 and GenMo1 give reasonable geometrical values. If CNDO/S and INDO/S calculate well theoretical absorption of closed forms, in contrast, the lambda max obtained for opened forms are underevaluated.

引用

页码：241 / 246

页数：6

共 50 条

[11] ABINITIO LCAO SCF-MO CALCULATIONS OF TETRAHYDRO ALUMINATE ANION
XU, GX
SHI, N
ZHU, ZX
HAN, YZ
DENG, KJ
WANG, DM
LI, LM
SCIENTIA SINICA, 1981, 24 (07): : 956 - 961
[12] ABINITIO SCF-MO CALCULATIONS ON ARCHITECTURAL UNIT OF PEPTIDES AND PROTEINS
ROBSON, B
HILLIER, IH
GUEST, MF
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 : 1311 - 1318
[13] PHOTOELECTRON-SPECTRA AND SCF-MO CALCULATIONS FOR DIMERS OF CYCLOBUTADIENE
BODOR, N
CHEN, BH
WORLEY, SD
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1974, 4 (01) : 65 - 71
[14] PHOTOELECTRON-SPECTRA AND SCF-MO CALCULATIONS FOR DIMERS OF CYCLOBUTADIENE
BODOR, N
CHEN, BH
WORLEY, SD
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1974, : 121 - 121
[15] CONFORMATIONS OF THIATHIOPHTHENES AND RELATED MOLECULES - ABINITIO SCF-MO CALCULATIONS
NYBURG, SC
THEODORAKOPOULOS, G
CSIZMADIA, IG
THEORETICA CHIMICA ACTA, 1977, 45 (01): : 21 - 32
[16] ABINITIO SCF-MO CALCULATIONS ON THE REACTION OF HYDROXYL RADICAL WITH CYTOSINE
EATOCK, BG
WALTZ, WL
MEZEY, PG
CANADIAN JOURNAL OF CHEMISTRY, 1986, 64 (05) : 914 - 919
[17] SCF-MO CALCULATIONS OF LOWEST TRIPLET-STATE ENERGIES
NISHIMOT.K
FORSTER, LS
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12): : 5451 - &
[18] ABINITIO SCF-MO CALCULATIONS ON CH3BR MOLECULE
CONDEP, GD
BAGUS, PS
BAUSCHLICHER, CW
THEORETICA CHIMICA ACTA, 1977, 45 (02): : 121 - 126
[19] DIPOLE-MOMENTS OF AZOBENZENES - COMPARISON WITH HMO AND SCF-MO CALCULATIONS
MILLEFIORI, A
FAVINI, G
MILLEFIORI, S
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-FRANKFURT, 1975, 94 (4-6): : 167 - 178
[20] PYRIDINIUM IODIDE SALTS - CORRELATION OF EXPERIMENTAL PARAMETERS WITH SCF-MO CALCULATIONS
MACKAY, RA
POZIOMEK, EJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1971, (MAR-A): : 91 - &

← 1 2 3 4 5 →