Solvent effects on electronic spectra studied by multiconfigurational perturbation theory

1997 ◽  
Vol 65 (2) ◽  
pp. 167-181 ◽  
Author(s):  
Luis Serrano-Andr�s ◽  
Markus P. F�lscher ◽  
Gunnar Karlstr�m
Keyword(s):  
Perturbation Theory ◽  
Solvent Effects ◽  
Electronic Spectra

A contribution to evaluation of influence of medium in electronic and infrared spectroscopy

1982 ◽  
Vol 47 (4) ◽  
pp. 1060-1068 ◽  
Author(s):  
Vojtěch Bekárek ◽  
Jan Juřina
Keyword(s):  
Refractive Index ◽  
Infrared Spectroscopy ◽  
Correlation Coefficient ◽  
Solvent Effects ◽  
Electronic Spectra ◽  
Relative Permittivity ◽  
Solvent Parameters

Dependence of ET(30) of solvent parameters on relative permittivity (ε) and refractive index (n) of solvent has been found for forty solvents in the form ET(30)=29.87 + 72.03 (ε - 1/(2ε + 1)-29.16(ε - 1) (n 2 - 1)/(2ε + 1) (2n2 + 1), the correlation coefficient being 0.958. Relation has been discussed between ET(30) and π solvent parameters and significance of the term (ε - 1). (n2 - 1)/(2ε + 1) (2n2 + 1) has been tested for evaluation of solvent effects in electronic spectra.>

scholarly journals Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

2018 ◽  
Vol 20 (48) ◽  
pp. 30239-30246 ◽  
Author(s):  
R. R. Valiev ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Perturbation Theory ◽  
Magnetic Dipole ◽  
Electronic Spectra ◽  
Second Order ◽  
Induced Current ◽  
Current Densities ◽  
Magnetic Dipole Transitions ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

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
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