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- W2056996892 abstract "Ab initio Hartree–Fock calculations using the 6-31G(d), 6-31G(2d), 6-31G(d,p), 6-311G(d,p), 6-31+G(d), and 6-311+G(d,p) basis sets, second-order Møller–Plesset perturbation theory (MP2) using the same basis sets, and density functional theory [SVWN/DN∗, SVWN/DN∗∗, pBP/DN∗, pBP/DN∗∗, BLYP/6–31G(d), B3BLYP/6–31G(d)] were used to calculate the geometry optimized structure of tetrahydro-2H-thiopyran (tetrahydrothiopyran, thiacyclohexane, thiane) and the conformational enthalpy (ΔH°), entropy (ΔS°), and free energy (ΔG°) of the chair conformers of methylcyclohexane and 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-thiopyran. The DFT methods generally overestimate the conformational free energies (−ΔG°) while some of the MP2 methods give values closer to the experimental results. The MP2/6-311G(d,p) calculated value (−ΔG°=1.46kcal/mol) for 2-methyltetrahydro-2H-thiopyran is in excellent agreement with the experimentally reported value and the MP2/6-21G(2d) calculated value (−ΔG°=1.46kcal/mol) for 3-methyltetrahydro-2H-thiopyran is also in excellent agreement with the experimentally reported value. The equatorial preference of the methyl group is discussed in terms of the repulsive nonbonded interactions in the equatorial conformer, gauche butane (torsional) interactions in the axial conformer, and repulsive nonbonded interactions of the axial methyl group with the ring carbons and hydrogens." @default.
- W2056996892 created "2016-06-24" @default.
- W2056996892 creator A5025550033 @default.
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- W2056996892 date "2000-09-01" @default.
- W2056996892 modified "2023-10-17" @default.
- W2056996892 title "An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans" @default.
- W2056996892 cites W1971661284 @default.
- W2056996892 cites W1972570713 @default.
- W2056996892 cites W1973176388 @default.
- W2056996892 cites W1974698776 @default.
- W2056996892 cites W1974721811 @default.
- W2056996892 cites W1977961985 @default.
- W2056996892 cites W1978857818 @default.
- W2056996892 cites W1981353016 @default.
- W2056996892 cites W1982356449 @default.
- W2056996892 cites W1984827013 @default.
- W2056996892 cites W1993609611 @default.
- W2056996892 cites W1997458875 @default.
- W2056996892 cites W1998340949 @default.
- W2056996892 cites W2001870437 @default.
- W2056996892 cites W2005540985 @default.
- W2056996892 cites W2006408330 @default.
- W2056996892 cites W2009828525 @default.
- W2056996892 cites W2014656915 @default.
- W2056996892 cites W2017935501 @default.
- W2056996892 cites W2020653910 @default.
- W2056996892 cites W2023271753 @default.
- W2056996892 cites W2027755005 @default.
- W2056996892 cites W2030368115 @default.
- W2056996892 cites W2030687437 @default.
- W2056996892 cites W2030841140 @default.
- W2056996892 cites W2030976617 @default.
- W2056996892 cites W2031134302 @default.
- W2056996892 cites W2033990154 @default.
- W2056996892 cites W2034426506 @default.
- W2056996892 cites W2038533471 @default.
- W2056996892 cites W2038677020 @default.
- W2056996892 cites W2040015298 @default.
- W2056996892 cites W2044593526 @default.
- W2056996892 cites W2049011111 @default.
- W2056996892 cites W2049079467 @default.
- W2056996892 cites W2053742032 @default.
- W2056996892 cites W2055854935 @default.
- W2056996892 cites W2056059132 @default.
- W2056996892 cites W2057815662 @default.
- W2056996892 cites W2058504095 @default.
- W2056996892 cites W2058534171 @default.
- W2056996892 cites W2061229568 @default.
- W2056996892 cites W2066536415 @default.
- W2056996892 cites W2070408449 @default.
- W2056996892 cites W2073553766 @default.
- W2056996892 cites W2077973224 @default.
- W2056996892 cites W2079334764 @default.
- W2056996892 cites W2086957099 @default.
- W2056996892 cites W2088780249 @default.
- W2056996892 cites W2090135568 @default.
- W2056996892 cites W2093945973 @default.
- W2056996892 cites W2102887337 @default.
- W2056996892 cites W2128903166 @default.
- W2056996892 cites W2142444264 @default.
- W2056996892 cites W2143981217 @default.
- W2056996892 cites W2148284063 @default.
- W2056996892 cites W2230728100 @default.
- W2056996892 cites W2313128011 @default.
- W2056996892 cites W2334223920 @default.
- W2056996892 cites W2493358415 @default.
- W2056996892 cites W2951463448 @default.
- W2056996892 cites W2951702186 @default.
- W2056996892 cites W3005061528 @default.
- W2056996892 cites W3036723969 @default.
- W2056996892 cites W3206606417 @default.
- W2056996892 cites W4231559581 @default.
- W2056996892 cites W4239370469 @default.
- W2056996892 doi "https://doi.org/10.1016/s0166-1280(00)00550-9" @default.
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