Molecular Structures for Azatitanatranes | Zendy

Frank Rioux | Zendy; Michael W. Schmidt | Zendy; Mark S. Gordon | Zendy

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Molecular Structures for Azatitanatranes

Author(s) -

Frank Rioux,

Michael W. Schmidt,

Mark S. Gordon

Publication year - 1997

Publication title -

organometallics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.231

H-Index - 172

eISSN - 1520-6041

pISSN - 0276-7333

DOI - 10.1021/om960567h

Subject(s) - chemistry , basis set , ab initio , crystallography , series (stratigraphy) , bond length , basis (linear algebra) , molecule , triple bond , computational chemistry , geometry , crystal structure , density functional theory , double bond , organic chemistry , mathematics , paleontology , biology

Ab initio geometry optimizations for a series of azatitanatranes, ZTi[−NR(CH2)2−]3N, where Z = CH3, NH2, OH, F, and N(CH3)2 and R = H and CH3, have been performed using a triple-ζ basis set for Ti and a 6-31G(d) basis set for all other atoms. An analysis of the transannular Ti−N interaction indicates that it is significantly stronger than that found in the analogous azasilatranes. In addition there is reasonable agreement between the calculated structure and the available X-ray data for Z = N(CH3)2 and R = CH3. Of special significance in this calculation is the fact that theory correctly predicts that the axial Ti−N bond is shorter than the equatorial Ti−N bonds.

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