TY  - GEN 
AU  - Morales-Bayuelo, Alejandro
AU  - Sánchez Márquez, Jesús
A4  - Química Física
PY  - 2021
SN  - 2405-8440
UR  - http://hdl.handle.net/10498/25151
AB  - This work presents the study of a series of electrocyclic reactions with the main aim of obtaining new insights into the reaction process along IRCs. The energy variation of the different reaction paths as well as the different transition states have...
LA  - eng
PB  - ELSEVIER SCI LTD
KW  - Stereoselectivity
KW  - Electrocyclic reactions
KW  - Bond reactivity indices
KW  - QTAIM
KW  - NBO analysis
KW  - Density functional theory (DFT)
TI  - New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes
DO  - 10.1016/j.heliyon.2021.e06675
ER  -