scholarly journals Quantum-Chemical Calculations for the Electronic Absorption Spectra of Certain Anthocyanidins

2021 ◽  
Vol 95 (7) ◽  
pp. 1378-1385
Author(s):  
V. I. Deineka ◽  
Ya. Yu. Kulchenko
Keyword(s):  
Quantum Chemical Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra

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.

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.

Sign in / Sign up

Export Citation Format

Share Document