Small S0–S1 energy gaps for certain twisted conformations of unsymmetric polymethine dyes: quantum chemical treatment and spectroscopic manifestations

2000 ◽  
Vol 2 (6) ◽  
pp. 1129-1136 ◽  
Author(s):  
M. Dekhtyar ◽  
W. Rettig ◽  
M. Sczepan
Keyword(s):  
Chemical Treatment ◽  
Quantum Chemical ◽  
Polymethine Dyes ◽  
Energy Gaps

World of van der Waals Species

1993 ◽  
Vol 58 (7) ◽  
pp. 1465-1475
Author(s):  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Chemical Treatment ◽  
Quantum Chemical ◽  
Van Der Waals ◽  
Real Challenge

Van der Waals species (molecules, ions, radicals) attract the attention of chemists, chemical physicists and molecular biologists. Study of these systems presents a real challenge for both experimentalists and theorists. The main features of the contemporary possibilities for quantum chemical treatment are illustrated mostly on systems studied in the authors' laboratory. Prospects in the area are briefly outlined.

Höhere Triplettanregungszustände von Fluoren, Carbazol und Benzologen: CNDO-CI-Berechnungen und Triplett-Triplett-Absorptionsmessungen

1976 ◽  
Vol 31 (1) ◽  
pp. 84-86 ◽  
Author(s):  
F. Fratev ◽  
H. Hermann ◽  
G. Olbrich ◽  
O. E. Polansky ◽  
M. Zander
Keyword(s):  
Experimental Data ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Excitation Energies ◽  
Triplet Excitation ◽  
Absorption Measurements ◽  
Good Agreement ◽  
Triplet Absorption

CNDO-Cl calculations of triplet-triplet excitation energies on fluorene, carbazole and their monobenzologues are in good agreement with the results from triplet-triplet absorption measurements. An assignment of the observed triplet data is given. It is shown that the quantum-chemical treatment should be useful in cases where the experimental data are difficult to obtain.

ChemInform Abstract: Quantum Chemical Treatment of Recyclisation and Cyclisation Reactions.

1986 ◽  
Vol 17 (39) ◽  
Author(s):  
YU. B. VYSOTSKII ◽  
B. P. ZEMSKII ◽  
E. A. ZEMSKAYA ◽  
V. I. DULENKO ◽  
L. V. DULENKO ◽  
...  
Keyword(s):  
Chemical Treatment ◽  
Quantum Chemical

Computational Photobiology and Beyond

2010 ◽  
Vol 63 (3) ◽  
pp. 413 ◽  
Author(s):  
Igor Schapiro ◽  
Mikhail N. Ryazantsev ◽  
Wan Jian Ding ◽  
Mark M. Huntress ◽  
Federico Melaccio ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Molecular Devices ◽  
Computational Studies ◽  
Computational Investigation

In this paper we review the results of a group of computational studies of the spectroscopy and photochemistry of light-responsive proteins. We focus on the use of quantum mechanics/molecular mechanics protocols based on a multiconfigurational quantum chemical treatment. More specifically, we discuss the use, limitations, and application of the ab initio CASPT2//CASSCF protocol that, presently, constitutes the method of choice for the investigation of excited state organic molecules, most notably, biological chromophores and fluorophores. At the end of this Review we will also see how the computational investigation of the visual photoreceptor rhodopsin is providing the basis for the design of light-driven artificial molecular devices.

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