FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1538594950> ?p ?o ?g. }

• W1538594950 endingPage "2873" @default.
• W1538594950 startingPage "2867" @default.
• W1538594950 abstract "The conformation of methyl ethyl disulfide was investigated by molecular mechanics calculations using a recently developed force field for sulfur-containing alkanes. The results indicate that in the gas phase the molecule exists predominantly in two conformations, both with the CSSC dihedral angle gauche (84°), and the SSCC dihedral angle either gauche (72°) or trans (179°), and the methyl protons staggered. Ab initio molecular orbital calculations using an STO-3G basis set were employed to corroborate that these two conformations are of roughly equal stability, and that the next most stable conformation (by 0.6 kcal/mole) has the SSCC dihedral angle gauche (295°) with the terminal methyls proximal. In contrast to earlier CNDO/2 (spd) predictions, the SSCC cis conformer is the least stable, and no sizable attractive S⋯HC nonbonded interactions are discerned. Reasons for this are traced to a failure of the CNDO/2 method, which is especially serious when d orbitals are included in the basis set (spd) and the rigid rotor approximation is used. The present results are found to be consistent with recent electron diffraction, IR, Raman spectroscopic and X-ray diffraction data. The conformation of diethyl disulfide was also investigated by molecular mechanics calculations, and again gauche and trans SSCC arrangements are predicted to be preferred." @default.
• W1538594950 created "2016-06-24" @default.
• W1538594950 creator A5047266765 @default.
• W1538594950 creator A5054736550 @default.
• W1538594950 creator A5082379736 @default.
• W1538594950 creator A5083305824 @default.
• W1538594950 date "1976-01-01" @default.
• W1538594950 modified "2023-09-26" @default.
• W1538594950 title "Conformational analysis—CXVII" @default.
• W1538594950 cites W131730353 @default.
• W1538594950 cites W1591710906 @default.
• W1538594950 cites W1963546267 @default.
• W1538594950 cites W1967291684 @default.
• W1538594950 cites W1970210628 @default.
• W1538594950 cites W1970886362 @default.
• W1538594950 cites W1974167451 @default.
• W1538594950 cites W1975557701 @default.
• W1538594950 cites W1975968564 @default.
• W1538594950 cites W1984272522 @default.
• W1538594950 cites W1989960593 @default.
• W1538594950 cites W1991663517 @default.
• W1538594950 cites W1992137494 @default.
• W1538594950 cites W1993497856 @default.
• W1538594950 cites W1993517063 @default.
• W1538594950 cites W1994499819 @default.
• W1538594950 cites W1997736713 @default.
• W1538594950 cites W2002747931 @default.
• W1538594950 cites W2006787354 @default.
• W1538594950 cites W2009998858 @default.
• W1538594950 cites W2013818264 @default.
• W1538594950 cites W2014962321 @default.
• W1538594950 cites W2016698082 @default.
• W1538594950 cites W2020219828 @default.
• W1538594950 cites W2029125182 @default.
• W1538594950 cites W2031684274 @default.
• W1538594950 cites W2037537817 @default.
• W1538594950 cites W2040737046 @default.
• W1538594950 cites W2046810111 @default.
• W1538594950 cites W2049011111 @default.
• W1538594950 cites W2053040861 @default.
• W1538594950 cites W2056982718 @default.
• W1538594950 cites W2058519522 @default.
• W1538594950 cites W2065036855 @default.
• W1538594950 cites W2070667100 @default.
• W1538594950 cites W2071094938 @default.
• W1538594950 cites W2071602965 @default.
• W1538594950 cites W2073456443 @default.
• W1538594950 cites W2080503082 @default.
• W1538594950 cites W2081493843 @default.
• W1538594950 cites W2082981609 @default.
• W1538594950 cites W2085677226 @default.
• W1538594950 cites W2087968942 @default.
• W1538594950 cites W2094244521 @default.
• W1538594950 cites W2326274644 @default.
• W1538594950 cites W2614431627 @default.
• W1538594950 cites W2950277228 @default.
• W1538594950 cites W2950826085 @default.
• W1538594950 cites W2951463448 @default.
• W1538594950 cites W2951812171 @default.
• W1538594950 cites W3005009182 @default.
• W1538594950 doi "https://doi.org/10.1016/0040-4020(76)80138-x" @default.
• W1538594950 hasPublicationYear "1976" @default.
• W1538594950 type Work @default.
• W1538594950 sameAs 1538594950 @default.
• W1538594950 citedByCount "18" @default.
• W1538594950 crossrefType "journal-article" @default.
• W1538594950 hasAuthorship W1538594950A5047266765 @default.
• W1538594950 hasAuthorship W1538594950A5054736550 @default.
• W1538594950 hasAuthorship W1538594950A5082379736 @default.
• W1538594950 hasAuthorship W1538594950A5083305824 @default.
• W1538594950 hasConcept C10803110 @default.
• W1538594950 hasConcept C112887158 @default.
• W1538594950 hasConcept C139358910 @default.
• W1538594950 hasConcept C147597530 @default.
• W1538594950 hasConcept C152365726 @default.
• W1538594950 hasConcept C154945302 @default.
• W1538594950 hasConcept C178790620 @default.
• W1538594950 hasConcept C185592680 @default.
• W1538594950 hasConcept C18705241 @default.
• W1538594950 hasConcept C2781442258 @default.
• W1538594950 hasConcept C32909587 @default.
• W1538594950 hasConcept C41008148 @default.
• W1538594950 hasConcept C65956243 @default.
• W1538594950 hasConcept C8010536 @default.
• W1538594950 hasConcept C89025888 @default.
• W1538594950 hasConcept C95306019 @default.
• W1538594950 hasConceptScore W1538594950C10803110 @default.
• W1538594950 hasConceptScore W1538594950C112887158 @default.
• W1538594950 hasConceptScore W1538594950C139358910 @default.
• W1538594950 hasConceptScore W1538594950C147597530 @default.
• W1538594950 hasConceptScore W1538594950C152365726 @default.
• W1538594950 hasConceptScore W1538594950C154945302 @default.
• W1538594950 hasConceptScore W1538594950C178790620 @default.
• W1538594950 hasConceptScore W1538594950C185592680 @default.
• W1538594950 hasConceptScore W1538594950C18705241 @default.
• W1538594950 hasConceptScore W1538594950C2781442258 @default.
• W1538594950 hasConceptScore W1538594950C32909587 @default.
• W1538594950 hasConceptScore W1538594950C41008148 @default.

• next