Molecular and crystal structure of two phases of 1-fluorosilatrane. Specific features of the electron density distribution View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2009-10

AUTHORS

A. A. Korlyukov, M. Yu. Antipin, M. I. Buzin, É. A. Zel’bst, Yu. I. Bolgova, O. M. Trofimova, M. G. Voronkov

ABSTRACT

Using X-ray diffraction the presence of two phases of 1-fluorosilatrane (FSa) is stated and the specific features of their spatial structure are studied. Phase transition occurs at 156–158 K and is characterized by low energy. In the low-temperature phase, four crystallographically independent molecules are ordered, while in the high-temperature phase one of two independent molecules has disordered carbon β-atoms. A quantum chemical analysis of crystal packing in the low-temperature FSa phase is performed. The estimated value of the coordination N→Si bond strength in the crystal is 29.2 kcal/mol. The charge distribution indicates the localization of valence electron density around the O3SiF fragment. More... »

PAGES

873-879

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10947-009-0130-z

DOI

http://dx.doi.org/10.1007/s10947-009-0130-z

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1041337224


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