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AB INITIO STUDY ON THE CONFORMATIONAL BEHAVIOUR OF ETHANE‐1,1‐DIOL and ETHANE‐1,1,2‐TRIOL IN SOLUTION
Author(s) -
Erdem Safiye Sağ,
Varnali Tereza,
Aviyente Viktorya
Publication year - 1997
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199704)10:4<196::aid-poc889>3.0.co;2-o
Subject(s) - chemistry , ab initio , diol , computational chemistry , triol , anomeric effect , solvent effects , solvent , anomer , organic chemistry
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.