ISSN:
0894-3230
Keywords:
ethane-1,1-diol
;
ethane-1,1,2-triol
;
conformation
;
ab initio study
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
---Ab initio optimizations at the HF/6-31G level and single-point calculations at the MP2/6-31G**//6-31G level were performed on ethane-1,1-diol and ethane-1,1,2-triol. Their conformational properties are discussed in terms of the anomeric effect, gauche effect and internal O-H interactions. The results showed a parallel behaviour with ethane-1,2-diol. The solvent effect was taken into account using the SCRF theory with a general cavity shape which is defined by the molecular surface. © 1997 John Wiley & Sons, Ltd.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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