Matches in SemOpenAlex for { <https://semopenalex.org/work/W4239370469> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W4239370469 endingPage "839" @default.
- W4239370469 startingPage "831" @default.
- W4239370469 abstract "Ab initio 6–31G* and MP2/6–31G*//6–31G* methods were used to calculate the relative energies of the rotamers in the chair conformations of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes; CH3, C2H5, i-C3H7, t-C4H9, neo-C5H11, SiMe3). The MP2/6–31G*//6–31G* conformational energies (−ΔG° or A values, kcal mol-1) of the 4-alkylthiacyclohexanes (Me = 1.94; Et = 1.72; i-Pr = 1.62; t-Bu = 5.49; neo-Pent = 1.39; SiMe3 = 2.76) are similar to those calculated for the corresponding alkylcyclohexanes. Plots of the calculated conformational energies for the 4-alkylthiacyclohexanes versus the calculated conformational energies for the corresponding alkylcyclohexanes are linear (slope = 1.01 and r = 0.999 for 6–31G* and slope = 1.09 and r = 0.990 for MP2/6–31G*//6–31G*). The conformational energies are strongly influenced by the magnitude and number of repulsive nonbonded hydrogen–hydrogen interactions and the gauche (synclinal) effects in the conformers. The carbon–sulfur bond lengths are mostly in the narrow range of 1.815–1.818 Å. The C—S—C angles vary from 97.1° to 99.4° and the C(3)—C(4)—C(7) angle in the most stable axial conformer is larger that the corresponding angle in its most stable equatorial conformer. © 1998 John Wiley & Sons, Ltd." @default.
- W4239370469 created "2022-05-12" @default.
- W4239370469 creator A5025550033 @default.
- W4239370469 creator A5052626400 @default.
- W4239370469 creator A5056018587 @default.
- W4239370469 date "1998-11-01" @default.
- W4239370469 modified "2023-10-17" @default.
- W4239370469 title "Ab initio molecular orbital study of the conformational energies (??G� orA values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)" @default.
- W4239370469 cites W1971661284 @default.
- W4239370469 cites W1973176388 @default.
- W4239370469 cites W1974698776 @default.
- W4239370469 cites W1993609611 @default.
- W4239370469 cites W1997458875 @default.
- W4239370469 cites W1998340949 @default.
- W4239370469 cites W2004973665 @default.
- W4239370469 cites W2017935501 @default.
- W4239370469 cites W2021738530 @default.
- W4239370469 cites W2030841140 @default.
- W4239370469 cites W2033990154 @default.
- W4239370469 cites W2034426506 @default.
- W4239370469 cites W2034848039 @default.
- W4239370469 cites W2038677020 @default.
- W4239370469 cites W2039593178 @default.
- W4239370469 cites W2040064161 @default.
- W4239370469 cites W2044000088 @default.
- W4239370469 cites W2049011111 @default.
- W4239370469 cites W2053742032 @default.
- W4239370469 cites W2058504095 @default.
- W4239370469 cites W2061229568 @default.
- W4239370469 cites W2062791930 @default.
- W4239370469 cites W2073553766 @default.
- W4239370469 cites W2077973224 @default.
- W4239370469 cites W2086591572 @default.
- W4239370469 cites W2102887337 @default.
- W4239370469 cites W2117181963 @default.
- W4239370469 cites W2142444264 @default.
- W4239370469 cites W2313128011 @default.
- W4239370469 cites W2313993695 @default.
- W4239370469 cites W2951463448 @default.
- W4239370469 cites W2951702186 @default.
- W4239370469 cites W3005061528 @default.
- W4239370469 doi "https://doi.org/10.1002/(sici)1099-1395(1998110)11:11<831::aid-poc75>3.0.co;2-p" @default.
- W4239370469 hasPublicationYear "1998" @default.
- W4239370469 type Work @default.
- W4239370469 citedByCount "34" @default.
- W4239370469 countsByYear W42393704692014 @default.
- W4239370469 countsByYear W42393704692023 @default.
- W4239370469 crossrefType "journal-article" @default.
- W4239370469 hasAuthorship W4239370469A5025550033 @default.
- W4239370469 hasAuthorship W4239370469A5052626400 @default.
- W4239370469 hasAuthorship W4239370469A5056018587 @default.
- W4239370469 hasConcept C112887158 @default.
- W4239370469 hasConcept C115624301 @default.
- W4239370469 hasConcept C147597530 @default.
- W4239370469 hasConcept C155860418 @default.
- W4239370469 hasConcept C178790620 @default.
- W4239370469 hasConcept C183971685 @default.
- W4239370469 hasConcept C185592680 @default.
- W4239370469 hasConcept C18705241 @default.
- W4239370469 hasConcept C2781442258 @default.
- W4239370469 hasConcept C32909587 @default.
- W4239370469 hasConcept C8010536 @default.
- W4239370469 hasConceptScore W4239370469C112887158 @default.
- W4239370469 hasConceptScore W4239370469C115624301 @default.
- W4239370469 hasConceptScore W4239370469C147597530 @default.
- W4239370469 hasConceptScore W4239370469C155860418 @default.
- W4239370469 hasConceptScore W4239370469C178790620 @default.
- W4239370469 hasConceptScore W4239370469C183971685 @default.
- W4239370469 hasConceptScore W4239370469C185592680 @default.
- W4239370469 hasConceptScore W4239370469C18705241 @default.
- W4239370469 hasConceptScore W4239370469C2781442258 @default.
- W4239370469 hasConceptScore W4239370469C32909587 @default.
- W4239370469 hasConceptScore W4239370469C8010536 @default.
- W4239370469 hasIssue "11" @default.
- W4239370469 hasLocation W42393704691 @default.
- W4239370469 hasOpenAccess W4239370469 @default.
- W4239370469 hasPrimaryLocation W42393704691 @default.
- W4239370469 hasRelatedWork W1985826608 @default.
- W4239370469 hasRelatedWork W2023789927 @default.
- W4239370469 hasRelatedWork W2031111545 @default.
- W4239370469 hasRelatedWork W2037641729 @default.
- W4239370469 hasRelatedWork W2051687981 @default.
- W4239370469 hasRelatedWork W2072546614 @default.
- W4239370469 hasRelatedWork W2084558090 @default.
- W4239370469 hasRelatedWork W2089472288 @default.
- W4239370469 hasRelatedWork W2092329732 @default.
- W4239370469 hasRelatedWork W2470852394 @default.
- W4239370469 hasVolume "11" @default.
- W4239370469 isParatext "false" @default.
- W4239370469 isRetracted "false" @default.
- W4239370469 workType "article" @default.