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ID 31628
file
creator
NDC
Chemistry
abstract
Ab initio molecular orbital theory and Monte Carlo method with molecular mechanics are used to calculate the hydration numbers and solvent configurations around 1-adamantyl chloride in 324 water molecules. In the highest probability region for distribution of water molecules, a water molecule forms two hydrogen bonds with Cl and the adamantane skeleton; in the second highest probability region, a water molecule is located at the rear side. The CH…O interaction in the rear side is enhanced by the Cl substitution. The water orientation in the rear side of 1-adamantyl chloride is different from that around a hydrophobic adamantane molecule.
journal title
Chemical Physics Letters
volume
Volume 511
issue
Issue 1-3
start page
62
end page
67
date of issued
2011-07-26
publisher
Elsevier Science BV
issn
0009-2614
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2011 Elsevier B. V.
relation url
department
Graduate School of Science