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Ab initio conformational analysis of ethane-1,2-dithiol

โœ Scribed by P. Bultinck; A. Goeminne; D. Van de Vondel

Book ID
113258397
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
581 KB
Volume
334
Category
Article
ISSN
0166-1280

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AB INITIO STUDY ON THE CONFORMATIONAL BE
AB INITIO STUDY ON THE CONFORMATIONAL BEHAVIOUR OF ETHANE-1,1-DIOL and ETHANE-1,1,2-TRIOL IN SOLUTION
โœ Safiye SaฤŸ Erdem; Tereza Varnali; Viktorya Aviyente ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 108 KB ๐Ÿ‘ 2 views

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 resu