Theoretical study of Me2S·B11H13 complex and intermediate structures of B11H15 derivative

Autor:	A Es-sofi, A. Boutalib, C. Serrar, A. Ouassas
Rok vydání:	1998
Předmět:	chemistry.chemical_classification chemistry.chemical_compound Crystallography chemistry Theoretical chemistry Molecule Physical and Theoretical Chemistry Condensed Matter Physics Biochemistry Derivative (chemistry) Standard enthalpy of formation Coordination complex
Zdroj:	Journal of Molecular Structure: THEOCHEM. 423:161-171
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(96)04910-x
Popis:	In this paper we have theoretically studied different isomers of the Me 2 S·B 11 H 13 complex using the AM1 semi-empirical SCF-MO calculations. The calculated geometries were in good agreement with those determined by using X-ray diffraction. The comparison of heats of formation for the three isomers showed that the 2-Me 2 S·B 11 H 13 conformation (−12.47 kcal mol −1 ) is more stable than 1-Me 2 S·B 11 H 13 (−7.64 kcal mol −1 ) and 7-Me 2 S·B 11 H 13 (−7.20 kcal mol −1 ). However, the discussion of a suggested mechanism of their formation, using intermediate structures of B 11 H 15 permitted us to conclude that the 7-Me 2 S·B 11 H 13 conformation is kinetically favoured. The interaction between the H 2 molecule and B 11 H 13 is more important at the B 1 and B 2 centres than at the B 7 centre, so the H 2 elimination from B 11 H 15 structures to form B 11 H 13 is easier at the last of these.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::649af6dec5e6b3b676ce0e15257170d4 https://doi.org/10.1016/s0166-1280(96)04910-x Zobrazit plný text záznamu Full Text from ScienceDirect