Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism

2008 ◽  
Vol 112 (41) ◽  
pp. 10405-10412 ◽  
Author(s):  
M. Zakharov ◽  
A. E. Masunov ◽  
A. Dreuw
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Proton Exchange ◽  
Water Proton ◽  
Acetone Water ◽  
Catalytic Role

The role of arsenic in the hydrolysis and DNA metalation processes in an arsenous acid–platinum(ii) anticancer complex

2017 ◽  
Vol 19 (2) ◽  
pp. 1328-1334 ◽  
Author(s):  
T. Marino ◽  
A. Parise ◽  
N. Russo
Keyword(s):  
Anticancer Drugs ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Purine Base

A DFT quantum chemical study on the aquation process of [Pt(μ-NHC(CH3)O)2ClAs(OH)2] arsenoplatinum compound and DNA purine base metalation by its aquated product has been undertaken to examine the differences and similarities with previously proposed platinum containing anticancer drugs.

scholarly journals Proton exchange between oxymethyl radical and acids and bases: semiempirical quantum-chemical study

2016 ◽  
pp. 22-32
Author(s):  
Irina Pustolaikina ◽  
Kamshat Kutzhanova ◽  
Irina Stadnik ◽  
Alfia Kurmanova
Keyword(s):  
Hydrogen Bonding ◽  
Exchange Reaction ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Complex Structure ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Proton Exchange ◽  
Exchange Mechanism ◽  
Acid Base

The reactions with proton participation are widely represented in the analytical, technological and biological chemistry. Quantum-chemical study of the exchange processes in hydrogen bonding complexes will allow us to achieve progress in the understanding of the elementary act mechanism of proton transfer in hydrogen bonding chain as well as the essence of the acid-base interactions. Oxymethyl radical •CH2ОН is small in size and comfortable as a model particle that well transmits protolytic properties of paramagnetic acids having more complex structure. Quantum-chemical modeling of proton exchange reaction oxymethyl radical ∙CH2OH and its diamagnetic analog CH3OH with amines, carboxylic acids and water was carried out using UAM1 method with the help of Gaussian-2009 program. QST2 method was used for the search of transition state, IRC procedure was applied for the calculation of descents along the reaction coordinate. The difference in the structure of transition states of ∙CH2OH/ CH3OH with bases and acids has been shown. It has been confirmed that in the case of bases, consecutive proton exchange mechanism was fixed, and in the case of complexes with carboxylic acids parallel proton exchange mechanism was fixed. The similarity in the reaction behavior of paramagnetic and diamagnetic systems in the proton exchange has been found. It was suggested that the mechanism of proton exchange reaction is determined by the structure of the hydrogen bonding cyclic complex, which is, in turn, depends from the nature of the acid-base interactions partners.

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