Vicent Sixte Safont Villarreal

Prof. Dr. Vicent Sixte Safont Villarreal

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Research Focus & Metrics

Academic Career Length

38Years (1989-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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14 March 2014 in International Journal of Quantum Chemistry
Verified
Journal Article
Open access
PDF file
JAJuan Andres
Juan Andres
PGPatricio González‐Navarrete
Patricio González‐Navarrete
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal
A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density changes taking place along the reaction coordinate renders valuable information on reaction mechanism. Understanding the atomic rearrangements that occur during chemical reactions is of great importance, and this perspective aims to highlight the major developments in quantum chemical topology analysis, based on the combination of electron localization function and catastrophe theory as useful tools in elucidating the bonding and reactivity patterns of molecules. It reveals all the expected, but still ambiguous, elements of electronic structure extensively used by chemists. The chemical bonds determine chemical reactivity, and this technique offers the possibility of their visualization, allowing chemists to understand how atoms bond, how and where bonds are broken/formed along a given reaction pathway at a most fundamental level, and so, better following and understanding the changes in the bond pattern. Their results clearly herald a new era, in which the atomic imaging of chemical bonds will constitute a new method for examining chemical structures and reaction mechanisms. The important feature of this procedure is that in practice the scope of its values is system‐independent. In addition, from a practical point of view, it is cheap to calculate and implement because wave functions are the required input, which are easily available from standard calculations. To capture these results two reaction mechanisms: isomerization of C(BH)2carbene and the thermal cycloheptatriene‐norcaradiene isomerizations have been selected, indicating both the generality and utility of this type of analysis.

27 June 2003 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
RCR. Contreras
R. Contreras
JAJuan Andres
Juan Andres
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal
PCP. Campodonico
P. Campodonico
JSJ. G. Santos
J. G. Santos

1 February 2015 in Computational and Theoretical Chemistry
Verified
Journal Article
Closed access
JAJuan Andres
Juan Andres
LGLourdes Gracia
Lourdes Gracia
PGPatricio González-Navarrete
Patricio González-Navarrete
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal

3 April 2003 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
LGLourdes Gracia
Lourdes Gracia
JSJ. R. Sambrano
J. R. Sambrano
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal
MCMonica Calatayud
Monica Calatayud
ABA. Beltrán
A. Beltrán
JAJuan Andres
Juan Andres

1 March 2007 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
ACA. Cedillo
A. Cedillo
RCR. Contreras
R. Contreras
MGM. Galván
M. Galván
AAA. Aizman
A. Aizman
JAJuan Andres
Juan Andres
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal

20 January 2004 in Organometallics
Verified
Journal Article
Closed access
LGLourdes Gracia
Lourdes Gracia
JAJuan Andres
Juan Andres
VVVicent Sixte Safont Villarreal
Vicent Sixte Safont Villarreal
ABA. Beltrán
A. Beltrán
JSJulio Ricardo Sambrano
Julio Ricardo Sambrano