Force field parameters for aminoorganosilanes

Autor:	Betty Günther, Birgit Meinel, Uwe Böhme
Rok vydání:	2015
Předmět:	Inorganic Chemistry Quantum chemical Bond length Modeling software Structure analysis Computational chemistry Chemistry Organic Chemistry Biological system Spectroscopy Force field (chemistry) Analytical Chemistry MMX
Zdroj:	Journal of Molecular Structure. 1079:363-369
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2014.08.043
Popis:	Force field parameters for new compound classes are an important prerequisite for the fast and reliable modeling of these compounds with commercial available modeling software. The development of MMX force field parameters for aminoorganosilanes is described in this work. Combined efforts have been undertaken including synthesis, structural characterization of suitable compounds, and quantum chemical calculation with a systematic set of model compounds. 1,2-Dibenzylamino-1,2-dichloro-dimethyldisilane has been synthesized and characterized by X-ray structure analysis. It is possible to calculate bond lengths and angles of this and other aminosilanes with the new force field parameters.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d3d02311f5f56bc1d743e0c66fe1e239 https://doi.org/10.1016/j.molstruc.2014.08.043 Zobrazit plný text záznamu Full Text from ScienceDirect