FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2425304625> ?p ?o ?g. }

• W2425304625 endingPage "2658" @default.
• W2425304625 startingPage "2647" @default.
• W2425304625 abstract "The interactions of axial substituents in monosubstituted cyclohexane rings are studied in this work using an array of different computational techniques. Additionally, the anomalous axial preference for some bulky substituents is related to stabilizing dispersion interactions. We find that the C-Hax ···Yax contacts for various substituents with distances ranging from 2 to ∼5 Å may include attractive dispersion forces that can affect the conformational equilibrium; these forces co-exist with Pauli repulsive forces effected by Yax group due to van der Waals sphere penetration. At distances between 2 and 3 Å stabilizing electron transfer interactions were calculated and the combination of natural bond orbital and QTAIM analysis showed that, in certain cases, Yax = t Bu, Cax -O or Cax = O or Sax = O or Cax = S this interaction can be characterized as an improper H-bond. DFT-D3 and non-covalent interactions calculations (NCIs) in cyclohexane derivatives with Yax = SiOR3 including HYax ···Hcy surfaces at distances ranging between 4 and 6 Å suggest that dispersion has a clear effect on the experimentally observed stabilization of the axial conformer. NCIs computed from the reduced density gradient help to visually identify and analyze these interactions. © 2016 Wiley Periodicals, Inc." @default.
• W2425304625 created "2016-06-24" @default.
• W2425304625 creator A5031955331 @default.
• W2425304625 creator A5054331968 @default.
• W2425304625 creator A5058546077 @default.
• W2425304625 creator A5081215916 @default.
• W2425304625 date "2016-09-29" @default.
• W2425304625 modified "2023-09-26" @default.
• W2425304625 title "Assessing the attractive/repulsive force balance in axial cyclohexane C-H_ax···Y_axcontacts: A combined computational analysis in monosubstituted cyclohexanes" @default.
• W2425304625 cites W1574356778 @default.
• W2425304625 cites W164915248 @default.
• W2425304625 cites W1969169061 @default.
• W2425304625 cites W1969956396 @default.
• W2425304625 cites W1970426887 @default.
• W2425304625 cites W1970434981 @default.
• W2425304625 cites W1973057740 @default.
• W2425304625 cites W1974625152 @default.
• W2425304625 cites W1979565963 @default.
• W2425304625 cites W1983271674 @default.
• W2425304625 cites W1987544835 @default.
• W2425304625 cites W1987898672 @default.
• W2425304625 cites W1991127835 @default.
• W2425304625 cites W1993514782 @default.
• W2425304625 cites W1996888243 @default.
• W2425304625 cites W1998070977 @default.
• W2425304625 cites W2000975220 @default.
• W2425304625 cites W2002194503 @default.
• W2425304625 cites W2009307532 @default.
• W2425304625 cites W2010917432 @default.
• W2425304625 cites W2011268996 @default.
• W2425304625 cites W2022366997 @default.
• W2425304625 cites W2028693420 @default.
• W2425304625 cites W2030621288 @default.
• W2425304625 cites W2030841140 @default.
• W2425304625 cites W2030976617 @default.
• W2425304625 cites W2032070236 @default.
• W2425304625 cites W2033990154 @default.
• W2425304625 cites W2037834175 @default.
• W2425304625 cites W2037930032 @default.
• W2425304625 cites W2038767330 @default.
• W2425304625 cites W2039284388 @default.
• W2425304625 cites W2039346309 @default.
• W2425304625 cites W2040453266 @default.
• W2425304625 cites W2041137313 @default.
• W2425304625 cites W2042355896 @default.
• W2425304625 cites W2043851669 @default.
• W2425304625 cites W2044591029 @default.
• W2425304625 cites W2046175756 @default.
• W2425304625 cites W2047669290 @default.
• W2425304625 cites W2049790503 @default.
• W2425304625 cites W2051469879 @default.
• W2425304625 cites W2054740178 @default.
• W2425304625 cites W2055027904 @default.
• W2425304625 cites W2055975105 @default.
• W2425304625 cites W2058534171 @default.
• W2425304625 cites W2061776255 @default.
• W2425304625 cites W2070285015 @default.
• W2425304625 cites W2070316696 @default.
• W2425304625 cites W2072733447 @default.
• W2425304625 cites W2074836128 @default.
• W2425304625 cites W2077103467 @default.
• W2425304625 cites W2080885149 @default.
• W2425304625 cites W2083774933 @default.
• W2425304625 cites W2086377934 @default.
• W2425304625 cites W2089962804 @default.
• W2425304625 cites W2091489183 @default.
• W2425304625 cites W2092157292 @default.
• W2425304625 cites W2093981928 @default.
• W2425304625 cites W2094625595 @default.
• W2425304625 cites W2098985212 @default.
• W2425304625 cites W2104919283 @default.
• W2425304625 cites W2106466007 @default.
• W2425304625 cites W2107132782 @default.
• W2425304625 cites W2111705896 @default.
• W2425304625 cites W2120571147 @default.
• W2425304625 cites W2127839405 @default.
• W2425304625 cites W2134670420 @default.
• W2425304625 cites W2140886907 @default.
• W2425304625 cites W2143981217 @default.
• W2425304625 cites W2150697053 @default.
• W2425304625 cites W2155557654 @default.
• W2425304625 cites W2157915887 @default.
• W2425304625 cites W2170295682 @default.
• W2425304625 cites W2230728100 @default.
• W2425304625 cites W2313033960 @default.
• W2425304625 cites W2323731354 @default.
• W2425304625 cites W2328883370 @default.
• W2425304625 cites W2330409642 @default.
• W2425304625 cites W2335350754 @default.
• W2425304625 cites W2340933140 @default.
• W2425304625 cites W2998313242 @default.
• W2425304625 cites W3005227064 @default.
• W2425304625 doi "https://doi.org/10.1002/jcc.24496" @default.
• W2425304625 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27684721" @default.
• W2425304625 hasPublicationYear "2016" @default.
• W2425304625 type Work @default.
• W2425304625 sameAs 2425304625 @default.
• W2425304625 citedByCount "9" @default.

• next