ISSN:
0894-3230
Schlagwort(e):
alkylboronic acids
;
arylboronic acids
;
ab initio
;
MM3
;
molecular mechanics
;
force field parameters
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Physik
Notizen:
The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl- and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G* level. MM3 force field parameters were developed based on the theoretically calculated geometries, vibrational spectra, and torsional profiles. © 1998 John Wiley & Sons, Ltd.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien