An Ab Initio MO Study on Stabilizing Interactions in Dinuclear Zr/Al Complexes with a Planar Tetracoordinate Carbon Center | Zendy

Gleiter Rolf | Zendy; HylaKryspin Isabella | Zendy; Niu Shugiang | Zendy; Erker Gerhard | Zendy

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An Ab Initio MO Study on Stabilizing Interactions in Dinuclear Zr/Al Complexes with a Planar Tetracoordinate Carbon Center

Author(s) -

Gleiter Rolf,

HylaKryspin Isabella,

Niu Shugiang,

Erker Gerhard

Publication year - 1993

Publication title -

angewandte chemie international edition in english

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 0570-0833

DOI - 10.1002/anie.199307541

Subject(s) - tetracoordinate , atomic orbital , steric effects , chemistry , ab initio , planar , basis set , center (category theory) , carbon fibers , ab initio quantum chemistry methods , molecular orbital , crystallography , atom (system on chip) , carbon atom , computational chemistry , materials science , stereochemistry , density functional theory , ring (chemistry) , molecule , physics , organic chemistry , computer graphics (images) , composite number , computer science , composite material , quantum mechanics , embedded system , electron

Steric effects do not account for the stability of compounds like 1 , which contain a planar four‐coordinate carbon atom; rather the electronic interaction of the low‐lying empty Zr 4d orbitals with a high‐lying σ orbital of the distorted ethylene unit is the primary stabilizing effect. This is the result of calculations with a minimal basis set on model systems. X = H, Cl.

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