Unravelling the dissociation pathways of acetic acid upon electron transfer in potassium collisions: experimental and theoretical studies

2017 ◽  
Vol 19 (2) ◽  
pp. 1083-1088 ◽  
Author(s):  
G. Meneses ◽  
C. Widmann ◽  
T. Cunha ◽  
A. Gil ◽  
F. Ferreira da Silva ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Acetic Acid ◽  
Theoretical Studies ◽  
Concerted Mechanism ◽  
Direct Dissociation ◽  
Experimental And Theoretical Studies

A direct dissociation or concerted mechanism via a diol intermediate, leading to OH− formation in potassium acetic acid collisions?

Combined Experimental and Theoretical Studies on Electron Transfer in Potassium Collisions with CCl4

2020 ◽  
Vol 124 (16) ◽  
pp. 3220-3227
Author(s):  
K. Regeta ◽  
S. Kumar ◽  
T. Cunha ◽  
M. Mendes ◽  
A. I. Lozano ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

scholarly journals Ruthenium–Thymine Acetate Binding Modes: Experimental and Theoretical Studies

2021 ◽  
Vol 11 (7) ◽  
pp. 3113
Author(s):  
Silvia Bordoni ◽  
Stefano Cerini ◽  
Riccardo Tarroni ◽  
Magda Monari ◽  
Gabriele Micheletti ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Metal Ion ◽  
Theoretical Studies ◽  
Binding Modes ◽  
Hydrogen Binding ◽  
Nmr Studies ◽  
X Ray ◽  
Structure Activity ◽  
Experimental And Theoretical Studies ◽  
Shed Light

Ruthenium complexes have proved to exhibit antineoplastic activity, related to the interaction of the metal ion with DNA. In this context, synthetic and theoretical studies on ruthenium binding modes of thymine acetate (THAc) have been focused to shed light on the structure-activity relationship. This report deals with the reaction between dihydride ruthenium mer-[Ru(H)2(CO)(PPh3)3], 1 and the thymine acetic acid (THAcOH) selected as model for nucleobase derivatives. The reaction in refluxing toluene between 1 and THAcOH excess, by H2 release affords the double coordinating species κ1-(O)THAc-, κ2-(O,O)THAc-[Ru(CO)(PPh3)2], 2. The X-ray crystal structure confirms a simultaneous monohapto, dihapto- THAc coordination in a reciprocal facial disposition. Stepwise additions of THAcOH allowed to intercept the monohapto mer-κ1(O)THAc-Ru(CO)H(PPh3)3] 3 and dihapto trans(P,P)-κ2(O,O)THAc-[Ru(CO)H(PPh3)2] 4 species. Nuclear magnetic resonance (NMR) studies, associated with DFT (Density Function Theory)-calculations energies and analogous reactions with acetic acid, supported the proposed reaction path. As evidenced by the crystal supramolecular hydrogen-binding packing and 1H NMR spectra, metal coordination seems to play a pivotal role in stabilizing the minor [(N=C(OH)] lactim tautomers, which may promote mismatching to DNA nucleobase pairs as a clue for its anticancer activity.

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