Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-Bis(4-pyridyl)ethylene and their electronic absorption spectra

2006 ◽  
Vol 51 (6) ◽  
pp. 925-940 ◽  
Author(s):  
T. S. Zyubina ◽  
V. F. Razumov ◽  
S. B. Brichkin ◽  
V. Anisimov ◽  
S. H. Lin ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Crystal Formation ◽  
Silver Compounds

Photocolouration of 2,4,4,6-Tetraaryl-4H-thiopyrans: A Semiempirical Quantum Chemical Study

1994 ◽  
Vol 59 (5) ◽  
pp. 1115-1125 ◽  
Author(s):  
Stanislav Böhm ◽  
Pavel Šebek ◽  
Stanislav Nešpůrek ◽  
Josef Kuthan
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra ◽  
Quantum Chemical Study ◽  
Theoretical Data ◽  
Chemical Study ◽  
Pm3 Method ◽  
Uv Illumination

Molecular geometries of 4H-thiopyrans Ia, Ib and their possible photoisomers IVa - VIIa and IVb - VIIb were optimized by the AM1 and PM3 method and used for the calculation of electronic absorption spectra by the CNDO/S-CI procedure. Comparison of the theoretical data with experimental UV-VIS absorption spectra made it possible to postulate two probable mechanisms of the photocolouration of Ia, Ib caused by sunlight or UV-illumination.

Photocolouration of 2,4,4,6-Tetraaryl-1,4-dihydropyridines: A Semiempirical Quantum Chemical Study

1994 ◽  
Vol 59 (2) ◽  
pp. 262-272 ◽  
Author(s):  
Stanislav Böhm ◽  
Michal Hocek ◽  
Stanislav Nešpůrek ◽  
Josef Kuthan
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Electronic Absorption Spectra ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Probable Mechanism ◽  
Pm3 Method ◽  
Uv Illumination

Molecular geometries of 1,4-dihydropyridines Ia, Ib and their possible photoisomers IIa - Va and IIb - Vb were optimized by the PM3 method. The electronic absorption spectra were calculated by the CNDO/S-CI procedure and compared with the experimental spectroscopic data. A probable mechanism of the photocolouration of Ia, Ib, caused by sunlight or UV illumination, is proposed, and structures IIIa, IIIb are assigned to violet or green coloured species.

Electronic spectroscopy of ethyl bromide probed by VUV photoabsorption and quantum chemical calculations

2017 ◽  
Vol 19 (9) ◽  
pp. 6454-6469 ◽  
Author(s):  
Aparna Shastri ◽  
Param Jeet Singh ◽  
Sunanda Krishnakumar ◽  
Asim Kumar Das ◽  
B. N. Raja Sekhar
Keyword(s):  
Synchrotron Radiation ◽  
Quantum Chemical Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra ◽  
Electronic Spectroscopy ◽  
Ethyl Bromide ◽  
Tddft Calculations ◽  
Comprehensive Study

A comprehensive study of the electronic absorption spectra of C2H5Br and C2D5Br using synchrotron radiation photoabsorption spectroscopy and TDDFT calculations.

Electronic absorption spectra of imidazolium-based ionic liquids studied by far-ultraviolet spectroscopy and quantum chemical calculations

2016 ◽  
Vol 18 (32) ◽  
pp. 22526-22530 ◽  
Author(s):  
Ichiro Tanabe ◽  
Yuji Kurawaki ◽  
Yusuke Morisawa ◽  
Yukihiro Ozaki
Keyword(s):  
Ionic Liquids ◽  
Quantum Chemical Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra ◽  
Ultraviolet Spectroscopy ◽  
Deep Ultraviolet ◽  
Far Ultraviolet

Electronic absorption spectra of imidazolium-based ionic liquids were studied by far- and deep-ultraviolet spectroscopy and quantum chemical calculations.

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