Title of article
Diels–Alder [4+2] Cycloadditions of C20 with Some Diene and 1,2-Dioxo Compounds: A Theoretical Study
Author/Authors
Mazloum-Ardakani, M Department of Chemistry, Faculty of Science, Yazd University, Yazd , Beitollahi, H Department of Chemistry, Faculty of Science, Yazd University, Yazd , Mirjalili, B.B.F Department of Chemistry, Faculty of Science, Yazd University, Yazd , Akbari, A Department of Chemistry, Faculty of Science, Yazd University, Yazd
Pages
10
From page
181
To page
190
Abstract
Diels–Alder [2+4] cycloaddition products of the reaction between C20 and C4H4X2 or C2O2X2 (X = H, F, Cl, CH3, NH2, NO2, and OH) were studied atB3LYP level of theory with 6-31G, 6-31G(d, p) and 6-311G(d, p) basis sets. The HOMO–LUMO gaps of Kohn–Sham orbitals for most of the adducts show evident increase compared with the gap value of C20, suggestive of more stability in the adducts. The thermodynamic calculations indicate that the reaction of diene with C20 is exothermic and spontaneous. While, the addition of 1,2-dioxos to C20 can be thermodynamically improper when the 1,2-dioxo group consists of electronegative atoms.
Keywords
Nanostructure electrode , Epinephrine , Uric acid , Folic acid , Carbon nanotubes
Journal title
Astroparticle Physics
Serial Year
2011
Record number
2424425
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