Title
Solids modeled by ab initio crystal field methods : 21. Study of the structure and vibrational spectrum of N,N '-dimethylurea in the gas phase and in its Cc crystal phase Solids modeled by ab initio crystal field methods : 21. Study of the structure and vibrational spectrum of N,N '-dimethylurea in the gas phase and in its Cc crystal phase
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
Journal of physical chemistry: A
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
104(2000) :25 , p. 5946-5954
ISSN
1089-5639
ISI
000087962600008
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In this study, the geometrical structure and vibrational spectrum are studied for the N,N'-dimethylurea molecule [CO(NHCH3)(2)] (DMU) in the gas phase as well as in its Cc crystal phase. The vibrational spectrum of DMU was interpreted by measuring the solid state state infrared spectra of normal, partially and totally deuterated DMU at room temperature and at -196 degrees C, and the Raman spectra of the solid state at room temperature and at -120 degrees C, and of DMU-water and DMU-chloroform solutions. Using calculations at the RHF/6-31++G** level, the equilibrium geometry and harmonic force field for bath the gas phase and the crystal phase are determined. The crystal phase is modeled using a 15 molecule cluster surrounded by 6048 point charges.
E-info
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