Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution
Chemical Physics Letters Volume 511 Issue 1-3
Page 62-67
published_at 2011-07-26
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| File | |
| Title ( eng ) |
Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution
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| Creator | |
| Source Title |
Chemical Physics Letters
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| Volume | 511 |
| Issue | 1-3 |
| Start Page | 62 |
| End Page | 67 |
| 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.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier Science BV
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| Date of Issued | 2011-07-26 |
| Rights |
Copyright (c) 2011 Elsevier B. V.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0009-2614
[DOI] 10.1016/j.cplett.2011.06.020
[NCID] AA00602122
[DOI] http://dx.doi.org/10.1016/j.cplett.2011.06.020
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