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• W2019212830 endingPage "2537" @default.
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• W2019212830 abstract "The gem-dimethyl effect is the acceleration of cyclization by substituents in the chain and is often used in organic synthesis as a ring-closing effect. Calculations on cyclobutane, methylcyclobutane, and 1,1-dimethylcyclobutane are performed. 1,1-Dimethylcyclobutane is a four-membered carbon ring with gem-dimethyl substituents. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems using SCF theory, density functional theory (DFT), and second-order perturbation theory (MP2) with two triple-ζ quality basis sets, 6-311G(d,p) and 6-311G+(2df,2pd). Additional single-point calculations are performed using the optimized MP2/6-311G+(2df,2pd) geometries and coupled-cluster theory including single and double excitations and noniterative, linear triple excitations (CCSD(T)). Calculations indicate that 1,1-dimethylcyclobutane is more than 8 kcal mol-1 less strained than cyclobutane, that is, there is at least some thermodynamic component to the gem-dimethyl effect." @default.
• W2019212830 created "2016-06-24" @default.
• W2019212830 creator A5012933823 @default.
• W2019212830 creator A5077714448 @default.
• W2019212830 date "2007-03-01" @default.
• W2019212830 modified "2023-10-15" @default.
• W2019212830 title "Conventional Strain Energy in Dimethyl-Substituted Cyclobutane and the <i>gem</i>-Dimethyl Effect" @default.
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• W2019212830 doi "https://doi.org/10.1021/jo0624647" @default.
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