ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Sortierung

Digitale Medien

G2 ab initio calculations on three-membered rings: Role of hydrogen atoms (1998)

Alcamí, M. ; Mó, O. ; Yáñez, M.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 19 (1998), S. 1072-1086

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0192-8651

Schlagwort(e): three-membered rings ; G2 theory ; ring-strain ; hydrogenation energies ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: G2 ab initio calculations on all ABX three-membered rings (TMRs) that can be derived from cyclopropane by systematic substitution of the (SINGLE BOND)CH2 groups by (SINGLE BOND)NH or (SINGLE BOND)O groups have been performed. Our results show that the decrease in the A(SINGLE BOND)B bond length as the electronegativity of X increases is significantly larger than that found for the corresponding acyclic analogs. In general, a systematic substitution of the (SINGLE BOND)CH2 groups of cyclopropane by (SINGLE BOND)NH or (SINGLE BOND)O groups implies significant geometric changes that are not reflected in a parallel change of the corresponding conventional ring strain energy (CRSE). When the electronegativity of the groups forming the TMR increases the effect on the CRSE of the system is small, although the charge delocalization inside the ring decreases. The near constancy of the CRSE along the series can be explained in terms of the charge redistribution of the system where the (SINGLE BOND)CH2 groups play a crucial role. There are, however, significant changes in the hydrogenation energies of the TMR investigated; our results show that, when in an ABX three-membered ring, the electronegativity of X increases the hydrogenation energy of A(SINGLE BOND)B bond decreases and vice versa. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1072-1086, 1998

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Treffer 1 - 1 | 1 Treffer