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Effect of the crystalline environment on molecular parameters —an ab initio study of cyanoformamide (carbonocyanidic amide)

✍ Scribed by Svein Sæbø; Bernt Klewe; Svein Samdal

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
384 KB
Volume
97
Category
Article
ISSN
0009-2614

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✦ Synopsis

The geometry of cyanoformamide in the gaseous and solid states has been optimiied using ab initio techniques Atomic charges from a population analysis have been used to simulate crystal-field effects The optimized geometries are in good a_eeement with e.\perixnents. and the crystal-field effects on geometry parameters arc satisfactorily reproduced by the calcu-l&ions

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