Visualitza QFA_Articles per paraule clau "Catastrophe theory"
Ara mostrant els elements 1-5 d 5
-
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Chemical structure and reactivity by means of quantum chemical topology analysis
Elsevier (2015-02)Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Electronic fluxes during diels-alder reactions involving 1,2-Benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
Wiley-Blackwell (2012)By means of the joint use of electron localization function (ELF) and Thom's catastrophe theory, a theoretical analysis of the energy profile for the hetero-Diels-Alder reaction of 4-methoxy-1,2-benzoquinone 1 and ... -
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
Wiley-Blackwell (2012)We analyze the behavior of the energy profile of the ring-closure process for the transformation of (3Z,5Z)-octa-1,3,5,7-tetraene 5 to (1Z,3Z,5Z)-cycloocta-1,3,5-triene 6 through a combination of electron localization ...