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- W2056059132 abstract "Abstract Ab initio Hartree–Fock and Density Functional Theory calculations were used to obtain the geometries and relative energies of the rotamers in the chair conformations of 2-alkyltetrahydro-2 H -pyrans and 2-(trimethylsilyl)tetrahydro-2 H -pyran. The MP2/6-31G*//6-31G* conformational energies (−ΔG°or A values, kcal/mol) of the 2-alkyltetrahydro-2 H -pyrans (Me=3.18; Et=3.04; i -Pr=3.03; t -Bu=7.56; neo Pent=2.84) and 2-(trimethylsilyl)tetrahydro-2 H -pyran (SiMe 3 =4.77) are larger than those calculated for the corresponding alkylcyclohexanes and 2-alkyltetrahydro-2 H -thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes). Plots of the calculated conformational energies for the 2-substituted tetrahydro-2 H -pyrans versus the calculated −ΔG° values for the corresponding alkylcyclohexanes (slope=1.34 and r =0.983) and for the corresponding 2-substituted tetrahydro-2 H -thiopyrans (slope=2.01 and r =0.986) are linear." @default.
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- W2056059132 date "2000-01-01" @default.
- W2056059132 modified "2023-10-18" @default.
- W2056059132 title "An ab initio molecular orbital study of the conformational energies of 2-alkyltetrahydro-2 H -pyrans (tetrahydropyrans, oxacyclohexanes, oxanes)" @default.
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- W2056059132 doi "https://doi.org/10.1016/s0166-1280(98)00517-x" @default.
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