138. Polo V, Andres J, Berskit S, Domingo LR, Silvi B (2008) Understanding reaction
mechanisms in organic chemistry from catastrophe theory applied to the electron localization
function topology. J Phys Chem A 112:7128–7136
139. González-Navarrete P, Domingo LR, Andrés J, Berski S, Silvi B (2012) Electronic fluxes
during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the
analysis of electron localization function and catastrophe theory. J Comput Chem 33:2400–
2411
140. Santos JC, Andres J, Aizman A, Fuentealba P, Polo V (2005) A theoretical study on the
reaction mechanism for the Bergman cyclization from the perspective of the electron
localization function and catastrophe theory. J Phys Chem A 109:3687–3693
141. Andres J, Berski S, Domingo LR, Gonzalez-Navarrete P (2012) Nature of the ring-closure
process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the
perspective of the electron localization function and catastrophe theory. J Comput Chem
33:748–756
142. Santos JC, Polo V, Andres J (2005) An electron localization function study of the
trimerization of acetylene: reaction mechanism and development of aromaticity. Chem Phys
Lett 406:393–397
143. Polo V, Gonzalez-Navarrete P, Silvi B, Andres J (2008) An electron localization function
and catastrophe theory analysis on the molecular mechanism of gas-phase identity S(N)2
reactions. Theoret Chem Acc 120:341–349
144. Polo V, Andres J (2007) Lewis acid and substituent effects on the molecular mechanism for
the nazarov reaction of penta-1,4-dien-3-one and derivatives. A topological analysis based on
the combined use of electron localization function and catastrophe theory. J Chem Theory
Comput 3:816–823
145. Polo V, Andres J (2005) A joint study based on the electron localization function and
catastrophe theory of the chameleonic and centauric models for the cope rearrangement of
1,5-hexadiene and its cyano derivatives. J Comput Chem 26:1427–1437
146. González-Navarrete P, Andrés J, Berski S (2012) How a quantum chemical topology analysis
enables prediction of electron density transfers in chemical reactions. The degenerated cope
rearrangement of semibullvalene. J Phys Chem Lett 3:2500–2505
147. Alikhani ME, Michelini MC, Russo N, Silvi B (2008) Topological analysis of the reaction of
uranium ions (U+, U2+) with N2O in the gas phase. J Phys Chem A 112:12966–12974
148. Michelini MD, Sicilia E, Russo N, Alikhani ME, Silvi B (2003) Topological analysis of the
reaction of Mn+ (S-7, S-5) with H 2 O, NH 3 , and CH 4 molecules. J Phys Chem A 107:4862–
4868
149. Berski S, Sensato FR, Polo V, Andres J, Safont VS (2011) Olefin epoxidation by
molybdenum peroxo compound: molecular mechanism characterized by the electron
localization function and catastrophe theory. J Phys Chem A 115:514–522
150. Gonzalez-Navarrete P, Sensato F, Andrés J, Longo E (2014) Oxygen atom transfer reactions
from mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis.
J Phys Chem A
151. Andres J, Berski S, Domingo LR, Polo V, Silvi B (2011) Describing the molecular
mechanism of organic reactions by using topological analysis of electronic localization
function. Curr Org Chem 15:3566–3575
152. Andrés J, González-Navarrete P, Safont VS (2014) Unraveling reaction mechanisms by
means of Quantum Chemical Topology Analysis. Int J Quantum Chem 114:1239–1252
153. Andres J, Gracia L, Gonzalez-Navarrete P, Safont VS (1053) Chemical structure and
reactivity by means of quantum chemical topology analysis. Computational and Theoretical
Chemistry 2015:17–30
154. Contreras-García J, Marqués M, Silvi B, Recio JM (2012) Bonding changes along solid-solid
phase transitions using the electron localization function approach. In: Gatti C, Macchi P
(eds) Modern charge-density analysis. Springer, Netherlands, pp 625–658
292
J. Andrés et al.
mechanisms in organic chemistry from catastrophe theory applied to the electron localization
function topology. J Phys Chem A 112:7128–7136
139. González-Navarrete P, Domingo LR, Andrés J, Berski S, Silvi B (2012) Electronic fluxes
during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the
analysis of electron localization function and catastrophe theory. J Comput Chem 33:2400–
2411
140. Santos JC, Andres J, Aizman A, Fuentealba P, Polo V (2005) A theoretical study on the
reaction mechanism for the Bergman cyclization from the perspective of the electron
localization function and catastrophe theory. J Phys Chem A 109:3687–3693
141. Andres J, Berski S, Domingo LR, Gonzalez-Navarrete P (2012) Nature of the ring-closure
process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the
perspective of the electron localization function and catastrophe theory. J Comput Chem
33:748–756
142. Santos JC, Polo V, Andres J (2005) An electron localization function study of the
trimerization of acetylene: reaction mechanism and development of aromaticity. Chem Phys
Lett 406:393–397
143. Polo V, Gonzalez-Navarrete P, Silvi B, Andres J (2008) An electron localization function
and catastrophe theory analysis on the molecular mechanism of gas-phase identity S(N)2
reactions. Theoret Chem Acc 120:341–349
144. Polo V, Andres J (2007) Lewis acid and substituent effects on the molecular mechanism for
the nazarov reaction of penta-1,4-dien-3-one and derivatives. A topological analysis based on
the combined use of electron localization function and catastrophe theory. J Chem Theory
Comput 3:816–823
145. Polo V, Andres J (2005) A joint study based on the electron localization function and
catastrophe theory of the chameleonic and centauric models for the cope rearrangement of
1,5-hexadiene and its cyano derivatives. J Comput Chem 26:1427–1437
146. González-Navarrete P, Andrés J, Berski S (2012) How a quantum chemical topology analysis
enables prediction of electron density transfers in chemical reactions. The degenerated cope
rearrangement of semibullvalene. J Phys Chem Lett 3:2500–2505
147. Alikhani ME, Michelini MC, Russo N, Silvi B (2008) Topological analysis of the reaction of
uranium ions (U+, U2+) with N2O in the gas phase. J Phys Chem A 112:12966–12974
148. Michelini MD, Sicilia E, Russo N, Alikhani ME, Silvi B (2003) Topological analysis of the
reaction of Mn+ (S-7, S-5) with H 2 O, NH 3 , and CH 4 molecules. J Phys Chem A 107:4862–
4868
149. Berski S, Sensato FR, Polo V, Andres J, Safont VS (2011) Olefin epoxidation by
molybdenum peroxo compound: molecular mechanism characterized by the electron
localization function and catastrophe theory. J Phys Chem A 115:514–522
150. Gonzalez-Navarrete P, Sensato F, Andrés J, Longo E (2014) Oxygen atom transfer reactions
from mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis.
J Phys Chem A
151. Andres J, Berski S, Domingo LR, Polo V, Silvi B (2011) Describing the molecular
mechanism of organic reactions by using topological analysis of electronic localization
function. Curr Org Chem 15:3566–3575
152. Andrés J, González-Navarrete P, Safont VS (2014) Unraveling reaction mechanisms by
means of Quantum Chemical Topology Analysis. Int J Quantum Chem 114:1239–1252
153. Andres J, Gracia L, Gonzalez-Navarrete P, Safont VS (1053) Chemical structure and
reactivity by means of quantum chemical topology analysis. Computational and Theoretical
Chemistry 2015:17–30
154. Contreras-García J, Marqués M, Silvi B, Recio JM (2012) Bonding changes along solid-solid
phase transitions using the electron localization function approach. In: Gatti C, Macchi P
(eds) Modern charge-density analysis. Springer, Netherlands, pp 625–658
292
J. Andrés et al.