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The Structure of Pentamethyltantalum
Author(s) -
Albright Thomas A.,
Tang Huang
Publication year - 1992
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.199214621
Subject(s) - trigonal bipyramidal molecular geometry , square pyramidal molecular geometry , crystallography , electron diffraction , ab initio , trigonal pyramidal molecular geometry , diffraction , square (algebra) , chemistry , ab initio quantum chemistry methods , group (periodic table) , electron counting , molecule , electron , crystal structure , geometry , physics , optics , mathematics , quantum mechanics , organic chemistry
Unexpected structures for pentacoordinate d 0 metal complexes were revealed in these theoretical and experimental studies. Ab initio calculations on [TaH 5 ] and [Ta(CH 3 ) 5 ] ( 1 ) show that square‐pyramidal coordination is preferred over trigonal‐bipyramidal in both cases. This was also confirmed for the pentamethyl complex by gas‐phase electron diffraction experiments. In contrast, the main group element compound [Sb(CH 3 ) 5 ] ( 2 ) has a trigonal‐bipyramidal geometry which is, however, separated from the square‐pyramidal form by only a small energy barrier.