MM2 FORCE-FIELD PARAMETERS FOR COMPOUNDS CONTAINING THE DIAZOKETONE FUNCTION

Authors
GOODMAN JM JAMES JJ WHITING A
Citation
Jm. Goodman et al., MM2 FORCE-FIELD PARAMETERS FOR COMPOUNDS CONTAINING THE DIAZOKETONE FUNCTION, Perkin transactions. 2, (1), 1994, pp. 109-116
Citations number
43
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Perkin transactions. 2 → ACNP
ISSN journal
03009580
Issue
1
Year of publication
1994
Pages
109 - 116
Database
ISI
SICI code
0300-9580(1994):1<109:MFPFCC>2.0.ZU;2-E
Abstract
Force field parameters for use in MM2 modelling programs have been dev eloped for the diazoketone function, from a combination of X-ray cryst allographic data, IR spectroscopy, and ab initio and semi-empirical ca lculations. These parameters have been applied to study the accessible conformations and structure of two diazoketone containing molecules, for which X-ray crystallographic data is available. Comparison of X-ra y data and calculated geometry was only possible after allowance was m ade for the effect of crystal packing forces.