RT journal article
T1 Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character
A1 Morales-Bayuelo, Alejandro
A1 Sánchez Márquez, Jesús
A2 Química Física
K1 Materials chemistry
K1 Theoretical chemistry
K1 Cyclotrimerization reactions: fluoro- and chloroacetylenes
K1 Electron localization function (ELF)
K1 QTAIM
K1 NBO analysis
K1 {2 + 2}
K1 {4 + 2} cycloadditions
K1 {2n+2n} and {2 pi+2n} pseudodiradical process
K1 Density functional theory (DFT)
AB In this study the thermal cyclotrimerization reactions of fluoro- and chloroacetylenes involving regioselectively stepwise {2 + 2} and stepwise {4 + 2} cycloadditions were studied using the topological analysis of the electron localization function (ELF), the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. These methodologies have shown that the electronic reorganization in the regioselectively stepwise {2 + 2} and stepwise {4 + 2} cycloadditions may be considered as {2n + 2n} and {2 pi + 2n} pseudodiradical process,respectively. Finally, the last phase of this thermal reaction can be understood as an electronic migration process under the pseudodiradical character in the thermal ring-opening reaction, with the subsequent formation of reactionproducts. In this sense, new insights are reported on the electronic behavior in the bond formation in the thermal cyclotrimerization of fluoroacetylene.
PB ELSEVIER SCI LTD
SN 2405-8440
YR 2020
FD 2020-07
LK http://hdl.handle.net/10498/23644
UL http://hdl.handle.net/10498/23644
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 21-sep-2026