Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study
作者： Adel Reisi-Vanani , Somayeh Rahimi , Syamak Nasiri Kokhdan , Hossein Ebrahimpour-Komleh
DOI: 10.1016/J.COMPTC.2015.08.004
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摘要: Abstract The present computational study aims to better understand the nature of gas phase reaction mechanism corannulene and hydrogen azide molecules using MP2/6-311+G(d, p)//B3LYP/6-31+G(d) level theory. reactions with various kinds C–C bond in eleven pathways were considered. Vibrational analysis intrinsic coordinate (IRC) calculations done rate constants for all paths calculated by canonical transition state theory (CTST). Results showed that rim position after hub are best functionalization hydrazoic acid molecule, energetically major products an aziridine group positions, respectively. Addition HN 3 flank spoke positions 1,4-addition endothermic investigated pathways. For position, only a triazoline intermediate is produced elimination N 2 or other does not proceed.
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