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

Journal of Physical Chemistry A

Volumn 104, Issue 25, 2000, Pages 5946-5954

  Keuleers, R ^a   Desseyn, H O ^a   Rousseau, B ^a   Van Alsenoy, C ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; RAMAN SPECTROSCOPY;

CRYSTAL FIELD METHOD; DIMETHYLUREA;

NITROGEN COMPOUNDS;

EID: 0033704681     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000094z     Document Type: Article

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29. aHydrogen bond distances and angles: theor (exptljA). N3⋯O: 2.892 (2.86;0.03). H4-O: 2.008(1.88;0.13). N3H4-O: 146.9 (148.4;-1.5). H4⋯OC: 146.6(145.1:1.5). N5⋯O: 2.894 (2.87;0.02). H6⋯O: 2.006 (1.90;0.11). N4H6⋯O: 147.3 (147.7;-0.4). H6⋯OC: 146.8 (145.6;1.2).