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.

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