In: Chimia, 2006, vol. 60, no. 4, p. 228-230
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C₄₀H₂₀ nanotubes have been considered. Calculations show that the armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer....
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In: Chemical Physics Letters, 2005, vol. 416(4-6), p. 354
DFT method has been used in combination with various basis sets to model the ionic cycloaddition of cationic heteroaromatic diene, 2,3-dimethylisoquinoliniuim ion with cyclopentadiene with a view to understand the factors that influence the stereochemical outcome of the reaction. Calculations show that this reaction is an inverse electron demand type reaction and it passes through highly...
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In: Chemical Physics Letters, 2005, vol. 406, no. 4, p. 355-359
DFT investigations on the mechanism of Diels–Alder reactions of a hydroxy-ortho-quinodimethane with fumaric acid derivatives were performed to understand the origin of the syn or anti configuration of the adducts. The diene hydroxyl group and the dieneophile carboxyl group show hydrogen bonding in the transition state, significantly favouring the syn product. This reaction is poorly...
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