UV-visible absorption spectra of alkyl-, vinyl-, aryl- and thiylperoxyl radicals and some related radicals in aqueous solution: a quantum-chemical study

2005 ◽  
Vol 18 (7) ◽  
pp. 586-594 ◽  
Author(s):  
Sergej Naumov ◽  
Clemens von Sonntag
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Visible Absorption ◽  
Uv Visible

On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study

2019 ◽  
Vol 117 (15-16) ◽  
pp. 2167-2178
Author(s):  
Daria Brisker-Klaiman ◽  
Andreas Dreuw
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Optical Spectra

Complexation of Cm(III) with Fluoride in Aqueous Solution in the Temperature Range from 20 to 90 °C. A Joint TRLFS and Quantum Chemical Study

2010 ◽  
Vol 114 (47) ◽  
pp. 15626-15634 ◽  
Author(s):  
Andrej Skerencak ◽  
Petra J. Panak ◽  
Volker Neck ◽  
Michael Trumm ◽  
Bernd Schimmelpfennig ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Temperature Range

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.

Neptunium Carbonato Complexes in Aqueous Solution: An Electrochemical, Spectroscopic, and Quantum Chemical Study

2009 ◽  
Vol 48 (24) ◽  
pp. 11779-11787 ◽  
Author(s):  
Atsushi Ikeda-Ohno ◽  
Satoru Tsushima ◽  
Koichiro Takao ◽  
André Rossberg ◽  
Harald Funke ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

An NMR and ab Initio Quantum Chemical Study of Acid−Base Equilibria for Conformationally Constrained Acidic α-Amino Acids in Aqueous Solution

2001 ◽  
Vol 123 (9) ◽  
pp. 2003-2006 ◽  
Author(s):  
Peter Aadal Nielsen ◽  
Jerzy W. Jaroszewski ◽  
Per-Ola Norrby ◽  
Tommy Liljefors
Keyword(s):  
Aqueous Solution ◽  
Amino Acids ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Acid Base ◽  
Conformationally Constrained

Spectrophotometric and quantum-chemical study of acid-base and complexing properties of (±)-taxifolin in aqueous solution

2017 ◽  
Vol 23 (5) ◽  
Author(s):  
Maxim A. Lutoshkin ◽  
Boris N. Kuznetsov ◽  
Vladimir A. Levdansky
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Acid Base ◽  
Equilibrium Processes ◽  
Complexing Properties ◽  
Aqueous Complexation ◽  
Base Properties

AbstractThis study reports the acid-base properties of taxifolin (Tf) in HCl media and aqueous complexation with Ni(II). The equilibrium processes was investigated using a spectrophotometric technique and

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