A theoretical study of the perfluoro-diarylethenes electronic spectra

2008 ◽  
Vol 199 (2-3) ◽  
pp. 211-223 ◽  
Author(s):  
François Maurel ◽  
Aurélie Perrier ◽  
Eric A. Perpète ◽  
Denis Jacquemin
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

A theoretical study of the electronic spectra of some N-substitued-1,8-naphthalimide.

1988 ◽  
Vol 166 ◽  
pp. 463-468 ◽  
Author(s):  
A. Pardo ◽  
J. Campanario ◽  
J.M.L. Poyato ◽  
J.J. Camacho ◽  
D. Reyman ◽  
...  
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

Theoretical study of solvent effects on the conformational equilibrium and electronic spectra of 2,2′-bipyridine derivatives

2007 ◽  
Vol 811 (1-3) ◽  
pp. 169-174 ◽  
Author(s):  
Catherine Blanchet-Boiteux ◽  
Pascale Friant-Michel ◽  
Alain Marsura ◽  
Jean-Bernard Regnouf-de-Vains ◽  
Manuel F. Ruiz-López
Keyword(s):  
Solvent Effects ◽  
Electronic Spectra ◽  
Conformational Equilibrium ◽  
Theoretical Study

Theoretical study of electronic spectra of linear carbon clusters HC2nS (n=1–5)

2009 ◽  
Vol 900 (1-3) ◽  
pp. 118-120 ◽  
Author(s):  
Shoubin Wang ◽  
Junfeng Li ◽  
Xugeng Guo ◽  
Lihui Jiang ◽  
Jinglai Zhang
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study ◽  
Carbon Clusters

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative

2007 ◽  
Vol 28 (4) ◽  
pp. 727-739 ◽  
Author(s):  
Yoong-Kee Choe ◽  
Shigeru Nagase ◽  
Kichisuke Nishimoto
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

1993 ◽  
Vol 32 (22) ◽  
pp. 4708-4713 ◽  
Author(s):  
Jordi Mestres ◽  
Miquel Duran ◽  
Pedro Martin-Zarza ◽  
Eduardo Medina de la Rosa ◽  
Pedro Gili
Keyword(s):  
Ab Initio ◽  
Chemical Bonding ◽  
Electronic Spectra ◽  
Theoretical Study

Theoretical study of electronic spectra of [Pt3 (μ-CO)3 (CO)3 ] n−2 (n = 3-5) complexes

2008 ◽  
Vol 109 (3) ◽  
pp. 477-482 ◽  
Author(s):  
Fernando Mendizabal ◽  
Darwin Burgos ◽  
Claudio Olea-Azar
Keyword(s):  
Electronic Spectra ◽  
Theoretical Study

Structure, energy characteristics, and electronic spectra of two isoelectronic radicals, HCN2 and H2C2N: A theoretical study

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski
Keyword(s):  
Molecular Structure ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Thermodynamic Characteristics ◽  
Energy Characteristics ◽  
Method Calculation ◽  
Interaction Treatment

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.

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