Normal Coordinate Analysis of 3-Bromo-1,3-Dinitroazetidine

Autor:	Robert L. McKenney, Gene A. Crowder
Rok vydání:	1998
Předmět:	Force constant Valence (chemistry) Computational chemistry Chemistry Infrared Wavenumber Atomic physics Spectroscopy Atomic and Molecular Physics and Optics Analytical Chemistry
Zdroj:	Spectroscopy Letters. 31:1097-1106
ISSN:	1532-2289 0038-7010
DOI:	10.1080/00387019808003287
Popis:	The infrared spectrum of 3-bromo-1,3-dinitroazetidine was interpreted with the aid of normal coordinate calculations. A seventy-two parameter modified valence field was used in those calculations, and the observed wave numbers were fit with an average error of 2.5 cm−1. An assignment of the bands in terms of symmetry coordinates is given. Many of the force constants were transferred to 1-acetyl-3,3-dinitroazetidine to aid in normal coordinate calculations for that compound.
Databáze:	OpenAIRE
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