ISSN:
1572-8854
Keywords:
Cyclohexane
;
alkyne
;
hydrogen bonding
;
X-ray crystal structure
Source:
Springer Online Journal Archives 1860-2000
Topics:
Geosciences
,
Physics
Notes:
Abstract In the X-ray crystal structure of the alkynol 5β-hydroxy-5α-(prop-2-ynyl)-10β-methyl-Δ1(9)-octalin-2-one [C14H18O2, Pca2 1, a = 13.559(1), b = 7.960(2), c = 21.748(3) Å], the hydroxyl and propynyl groups form a hydrogen bond chain C---C-H⋯O-H⋯O which is supposed to be a cooperative arrangement. Quantum chemical calculations estimate cooperativity enhancement within the array to be 0.4 kcal/mol, which is only a small (but recognizable) effect.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1023208509247
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