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• W2022433641 endingPage "10132" @default.
• W2022433641 startingPage "10123" @default.
• W2022433641 abstract "Ab initio theory with the 3-21G, 6-31G(d), 6-31G(d,p), 6-311G(d,p), 6-31+G(d), and 6-311+G(d,p) basis sets and density functional theory (SVWN, pBP, BLYP), including the hybrid density functional methods B3LYP, B3PW91, and B3P86, have been used to calculate the energies of the chair, half-chair, sofa, twist, and boat conformers of tetrahydro-2H-pyran (oxacyclohexane, oxane, pentamethylene oxide, tetrahydropyran, THP). The enthalpies (ΔH°), entropies (ΔS°), and free energies (ΔG°) of the conformers were also determined. The energy difference (ΔE, kcal/mol) between the chair and the 2,5-twist conformer is 5.92 to 6.10 (HF), 5.78 to 6.10 (MP2), 6.71 to 6.82 (SVWN), 6.04 to 6.12 (pBP), and 5.84 to 5.95 (BLYP, B3LYP, B3PW91, B3P86). The energy difference (ΔE, kcal/mol) between the chair and the 1,4-boat conformer is 6.72 to 7.05 (HF), 6.76 to 7.16 (MP2), 6.97 to 7.20 (SVWN), 6.26 to 6.36 (pBP), and 6.23 to 6.46 (BLYP, B3LYP, B3PW91, B3P86). The transition state between the chair conformation and the 2,5-twist conformation is 11 kcal/mol higher in energy than the chair conformer." @default.
• W2022433641 created "2016-06-24" @default.
• W2022433641 creator A5025550033 @default.
• W2022433641 creator A5052626400 @default.
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• W2022433641 date "2001-10-11" @default.
• W2022433641 modified "2023-09-27" @default.
• W2022433641 title "An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro-<i>2H</i>-pyran" @default.
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• W2022433641 doi "https://doi.org/10.1021/jp012342c" @default.
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