Browsing by Author "Smith, D. M."

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Article

Estimating the π-bond energies and the stabilities of oxy-substituted carbocations

Kouskoulli, Maria A.; Smith, D. M.; Nicolaides, Athanassios V. (2007)

Hydroxy-substituted methyl cations CHn (OH)3 - n+, n = 1-3 have been studied with the B3LYP/6-31G* and G3B3 levels of theory. Their relative stabilities have been estimated with isodesmic and isogyric reactions. Increased ...
Article

Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation

Nicolaïdes, Andrew N.; Smith, D. M.; Jensen, F.; Radom, L. (1997)

High-level ab initio molecular orbital calculations have been carried out for the phenyl cation (1), the phenyl radical (2), and the phenyl anion (3). Our best estimate for the heat of formation (ΔH(f298)) of the phenyl ...
Article

Ring opening of the cyclopropylcarbinyl radical and its N- and O- substituted analogues: A theoretical examination of very fast unimolecular reactions

Smith, D. M.; Nicolaïdes, Andrew N.; Golding, B. T.; Radom, L. (1998)

High level ab initio molecular orbital calculations have been used to examine the ring opening of the cyclopropylcarbinyl radical and its heterosubstituted analogues. The applicability of various theoretical techniques to ...