ELECTRONIC-SPECTRUM OF PORPHYRINS - CS-INDO-CI STUDY

被引：19
作者：
BARALDI, I
CARNEVALI, A
PONTERINI, G
VANOSSI, D
机构：
[1] Dipartimento di Chimica, Università di Modena, 41100 Modena
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 333卷 / 1-2期
关键词：
D O I：
10.1016/0166-1280(94)03926-C
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 electronic spectra of porphin, chlorin and their magnesium derivatives have been studied quantum-mechanically with the CS INDO CI method. Both the S-0-S-n, and T-1-T-n, one-photon absorption spectra have been analyzed together with the correlation effects. The main result regards the T-T spectrum of porphin. To obtain a correct description of the complete spectrum it is necessary to take account of the correlation effects. Gouterman's model of four orbitals is too simple to describe the region of the Soret band.
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收藏
页码：121 / 133
页数：13
相关论文
共 67 条
[1]   THE PHOTOPHYSICS AND PHOTOCHEMISTRY OF ALPHA,OMEGA-DIPHENYLPOLYENE SINGLET-STATES [J].
ALLEN, MT ;
WHITTEN, DG .
CHEMICAL REVIEWS, 1989, 89 (08) :1691-1702
[2]  
[Anonymous], 1970, APPROXIMATE MOL ORBI
[3]   APPLICATIONS OF THE RANDOM PHASE APPROXIMATION WITH THE INDO/S HAMILTONIAN - UV-VIS SPECTRA OF FREE BASE PORPHIN [J].
BAKER, JD ;
ZERNER, MC .
CHEMICAL PHYSICS LETTERS, 1990, 175 (03) :192-196
[4]   THEORETICAL AND EXPERIMENTAL-STUDY OF THE ELECTRONIC-SPECTRUM AND PHOTOPHYSICS OF MICHLER HYDROL BLUE [J].
BARALDI, I ;
CARNEVALI, A ;
MOMICCHIOLI, F ;
PONTERINI, G .
CHEMICAL PHYSICS, 1992, 160 (01) :85-96
[5]  
BARALDI I, 1980, GAZZ CHIM ITAL, V110, P571
[6]   ELECTRONIC-SPECTRA AND TRANS CIS PHOTOISOMERISM OF CARBOCYANINES - A THEORETICAL (CS INDO CI) AND EXPERIMENTAL-STUDY [J].
BARALDI, I ;
CARNEVALI, A ;
MOMICCHIOLI, F ;
PONTERINI, G .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (04) :471-495
[7]   ROTAMERISM IN 2,2'-BINAPHTHYL - A STUDY BASED ON FLUORESCENCE ANALYSIS AND CS-INDO/CI CALCULATIONS [J].
BARALDI, I ;
BRUNI, MC ;
CASELLI, M ;
PONTERINI, G .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 :65-74
[8]   THEORETICAL-STUDY OF ELECTRONIC-SPECTRA AND PHOTOPHYSICS OF URACIL DERIVATIVES [J].
BARALDI, I ;
BRUNI, MC ;
COSTI, MP ;
PECORARI, P .
PHOTOCHEMISTRY AND PHOTOBIOLOGY, 1990, 52 (02) :361-374
[9]   POTENTIAL-ENERGY CURVES OF THE TORSIONAL MODE OF 1,1'-BINAPHTHYL IN THE GROUND AND LOWEST EXCITED SINGLET-STATES - A CS-INDO/CI STUDY [J].
BARALDI, I ;
PONTERINI, G ;
MOMICCHIOLI, F .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :2139-2149
[10]   A CONDENSED THIADIAZOLO-PYRIMIDINE AS A NEW EFFICIENT FLUOROPHORE - THEORETICAL AND EXPERIMENTAL INVESTIGATION OF THE ELECTRONIC-SPECTRA AND PHOTOPHYSICS [J].
BARALDI, I ;
CARNEVALI, A ;
CASELLI, M ;
COSTI, MP ;
PECORARI, P ;
PONTERINI, G ;
RINALDI, M .
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 1994, 77 (2-3) :227-236
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