Effect of aqueous solvation on the structures of pyruvic acid isomers and their reactions in solution: a computational study

2008 ◽  
Vol 21 (1) ◽  
pp. 23-29 ◽  
Author(s):  
Rita Kakkar ◽  
Mallika Pathak ◽  
Pragya Gahlot
Keyword(s):  
Pyruvic Acid ◽  
Computational Study ◽  
Aqueous Solvation

Computational Study of Aqueous Solvation of Vanadium (V) Complexes

2018 ◽  
pp. 147-156
Author(s):  
Francisco J. Melendez ◽  
María Eugenia Castro ◽  
Jose Manuel Perez-Aguilar ◽  
Norma A. Caballero ◽  
Lisset Noriega ◽  
...  
Keyword(s):  
Computational Study ◽  
Aqueous Solvation

scholarly journals Valence tautomerism and recyclisation of type B mesoionic tetrazoles: a computational study

2021 ◽  
Author(s):  
Wojciech Piotr Oziminski ◽  
Christopher Antony Ramsden
Keyword(s):  
Solvent Effect ◽  
Ring Opening ◽  
Continuum Model ◽  
Computational Study ◽  
Reaction Pathway ◽  
Type B ◽  
Valence Tautomerism ◽  
Energy Profiles ◽  
Aqueous Solvation ◽  
Influence Of Solvent

AbstractThe energy profiles for ring opening of representative type B mesoionic 2,3-diphenyl-1,2,3,4-tetrazolium-5-olates, -thiolates, -aminides and –methylides and for alternative recyclisation pathways are investigated using ab initio MP2 calculations. The energetics of initial ring opening are found to be comparable for all systems, but the tetrazolium-5-olates are anomalous in that no alternative reaction pathway is accessible. The influence of solvent is explored using the polarised continuum model (PCM) method to simulate aqueous solvation. The only significant solvent effect is found to be solvation of the mesoionic precursors. This solvent effect correlates with dipole moment and disfavours initial valence tautomerism both kinetically and thermodynamically.

Mg++ - and Ca++-Induced Platelet Aggregation and ADP

1970 ◽  
Vol 24 (03/04) ◽  
pp. 432-437 ◽  
Author(s):  
S Cronberg ◽  
J. P Caen
Keyword(s):  
Platelet Aggregation ◽  
Pyruvate Kinase ◽  
Pyruvic Acid ◽  
Active Principle ◽  
Platelet Suspension ◽  
Edta Plasma ◽  
Phosphoenol Pyruvic Acid

SummaryReports on platelet aggregation after addition of calcium or magnesium to EDTA- PRP or platelet suspensions were confirmed. An aggregating principle was found in the EDTA-plasma and the supernatant of the platelet suspensions. Aggregation by magnesium in a platelet suspension was inhibited by adenosine and phosphoenol- pyruvic acid and pyruvate kinase, which suggested that the active principle was identical with ADP. Degradation of ADP in EDTA plasma was blocked.It thus appears that aggregation induced by calcium or magnesium in EDTA-PRP and platelet suspension was due to accumulation of spontaneously liberated ADP, which was not degraded.

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