TY  - GEN 
AU  - Morales-Bayuelo, Alejandro
AU  - Sánchez Márquez, Jesús
A4  - Química Física
PY  - 2020
SN  - 2405-8440
UR  - http://hdl.handle.net/10498/23644
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...
LA  - eng
PB  - ELSEVIER SCI LTD
KW  - Materials chemistry
KW  - Theoretical chemistry
KW  - Cyclotrimerization reactions: fluoro- and chloroacetylenes
KW  - Electron localization function (ELF)
KW  - QTAIM
KW  - NBO analysis
KW  - {2 + 2}
KW  - {4 + 2} cycloadditions
KW  - {2n+2n} and {2 pi+2n} pseudodiradical process
KW  - Density functional theory (DFT)
TI  - Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character
DO  - 10.1016/j.heliyon.2020.e04441
ER  -