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AB INITIO STUDY ON THE CONFORMATIONAL BEHAVIOUR OF ETHANE-1,1-DIOL and ETHANE-1,1,2-TRIOL IN SOLUTION

✍ Scribed by Safiye Sağ Erdem; Tereza Varnali; Viktorya Aviyente

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
108 KB
Volume
10
Category
Article
ISSN
0894-3230

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✦ Synopsis

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.

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