Diels–Alder [4+2] Cycloadditions of C20 with Some Diene and 1,2- Dioxo Compounds: A Theoretical Study
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 incr...
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| Format: | Article |
| Language: | English |
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Nanoscience and Nanotechnology Research Center, University of Kashan
2011-04-01
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| Series: | Journal of Nanostructures |
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| Online Access: | http://jns.kashanu.ac.ir/article_5306_c58d41aab60cae6241a532438aec7850.pdf |