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Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.49B [2010] >
IJC-B Vol.49B(11) [November 2010] >
| Title: | Recombination of propargyl radicals to form benzene: A computational study |
| Authors: | Singh, Hari Ji
Gour, Nand Kishor |
| Keywords: | Propargyl radical
HF
IRC
PES
3,4-dimethylene¬cyclobutene |
| Issue Date: | Nov-2010 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Present study involves
QCISD(T)/6-311G(d,p) level calculations to analyze reaction pathways during
the recombination of propargyl radicals leading to the formation of benzene. A
new path on the C3H3 recombination potential energy
surface that connects 3,4-dimethylenecyclobutene (34DMCB) to benzene involving
four-membered bicyclic compounds such as bicycle[2.2.0]hexa-1(4),2-diene and
bicyclo[2.2.0]hexa-2,5-diene have been determined. Geometries of all the
species are optimized at HF/6-31G(d) level. All the stationary points along
this path on the potential energy surface have been characterized. Single point
energy calculation have been performed using QCISD(T) with
6-311G(d,p) basis set. Transition states are determined and characterized by
the observation of only one imaginary frequency. Intrinsic Reaction Coordinate
(IRC) calculation has also been performed in order to ascertain the existence
of the transition states. |
| Page(s): | 1565-1570 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Source: | IJC-B Vol.49B(11) [November 2010]
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