The Energetics of Rearrangement and Water Elimination Reactions in the Radiolysis of the DNA Bases in Aqueous Solution (eaq−and·OH Attack): DFT Calculations

2008 ◽  
Vol 169 (3) ◽  
pp. 355-363 ◽  
Author(s):  
Sergej Naumov ◽  
Clemens von Sonntag
Keyword(s):  
Aqueous Solution ◽  
Dft Calculations ◽  
Dna Bases ◽  
Water Elimination ◽  
Elimination Reactions

Toward novel sulphur-containing derivatives of tetraazacyclododecane: synthesis, acid–base properties, spectroscopic characterization, DFT calculations, and cadmium(ii) complex formation in aqueous solution

2020 ◽  
Vol 44 (20) ◽  
pp. 8337-8350 ◽  
Author(s):  
Marianna Tosato ◽  
Marco Verona ◽  
Riccardo Doro ◽  
Marco Dalla Tiezza ◽  
Laura Orian ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Complex Formation ◽  
Dft Calculations ◽  
Spectroscopic Characterization ◽  
Acid Base ◽  
Derivatives Of ◽  
Base Properties

New sulphur derivatives of cyclen, with potential complementary properties with respect to known compounds, have been synthesized and studied.

A hydrogen-atom transfer mechanism in the oxidation of alcohols by [FeO4]2− in aqueous solution

2018 ◽  
Vol 47 (1) ◽  
pp. 240-245 ◽  
Author(s):  
Jianhui Xie ◽  
Po-Kam Lo ◽  
Chow-Shing Lam ◽  
Kai-Chung Lau ◽  
Tai-Chu Lau
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Dft Calculations ◽  
Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Bond Dissociation Energies ◽  
Dissociation Energies ◽  
Oxidation Of Alcohols ◽  
Deuterium Isotope Effects

The oxidation of alcohols by [FeO4]2− in aqueous solution is found to proceed via a hydrogen atom transfer (HAT) mechanism based on deuterium isotope effects, correlation between rate constants and bond dissociation energies (BDEs) and DFT calculations.

Conformational analysis of trans-[ReO2(pn)2]+ in aqueous solution by NMR and DFT calculations

2008 ◽  
Vol 892 (1-3) ◽  
pp. 146-150 ◽  
Author(s):  
J.S. Gancheff ◽  
C. Kremer ◽  
G. Seoane ◽  
O.N. Ventura ◽  
S. Domínguez
Keyword(s):  
Aqueous Solution ◽  
Dft Calculations ◽  
Conformational Analysis
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