An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular properties

2003 ◽  
Vol 118 (6) ◽  
pp. 2647 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Alberto Gambi
Keyword(s):  
Ab Initio ◽  
Equilibrium Structure ◽  
Molecular Properties ◽  
Ab Initio Study

An ab initio study of diazirine: equilibrium structure and molecular properties

2004 ◽  
Vol 695-696 ◽  
pp. 203-210 ◽  
Author(s):  
Cristina Puzzarini ◽  
Alberto Gambi ◽  
Gabriele Cazzoli
Keyword(s):  
Ab Initio ◽  
Equilibrium Structure ◽  
Molecular Properties ◽  
Ab Initio Study

scholarly journals Formation of carnosine - an ab initio study

2021 ◽  
pp. e1010
Author(s):  
Roman Boča ◽  
Beata Vranovičová
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Equilibrium Constant ◽  
Configuration Interaction ◽  
Geometry Optimization ◽  
Molecular Properties ◽  
Rotational Analysis ◽  
Ab Initio Study ◽  
Full Geometry Optimization ◽  
Beta Alanine

Formation of carnosine from histidine and b-alanine is studied by ab initio MO-LCAO-SCF method followed by the perturbative configuration interaction (MP2) in vacuo. After the full geometry optimization at the SCF level, the molecular properties were evaluated and followed by the vibrational-rotational analysis. Consequently, the energy, entropy and free energy were evaluated for the reactants and products of the reaction histidine + beta-alanine = carnosine + H2O and finally the equilibrium constant was enumerated.

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