ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Sortierung

Digitale Medien

AB INITIO STUDY ON THE CONFORMATIONAL BEHAVIOUR OF ETHANE-1,1-DIOL and ETHANE-1,1,2-TRIOL IN SOLUTION (1997)

Erdem, Safiye Sağ ; Varnali, Tereza ; Aviyente, Viktorya

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 10 (1997), S. 196-206

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0894-3230

Schlagwort(e): ethane-1,1-diol ; ethane-1,1,2-triol ; conformation ; ab initio study ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: ---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.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Treffer 1 - 1 | 1 Treffer