BOND-STRETCH ISOMERS OF TRANSITION-METAL COMPLEXES - DO THEY EXIST Academic Article

abstract

• The existence of bond-stretch isomers of transition-metal complexes and the electronic mechanisms explaining these isomers are investigated with ab initio calculations. For (LWOCl2)+ (L = N, N, N-trimethyl-1, 4, 7-triazacyclononane) complexes, only the 2A state can be identified as a ground state. 2A is an excited state, and the orbital crossing mechanism cannot explain the occurrence of two stable isomers. For cis-mer-MoOCl2(PR3)3 complexes, the second-order Jahn-Teller effect is too weak to cause the bond-stretch phenomenon. On both molecular systems, our calculations support the structure of the blue isomer as the stable compound and preclude the existence of any other isomer with a long M-O bond and similar energy. 1991, American Chemical Society. All rights reserved.

authors

• Hall, Michael

published proceedings

• INORGANIC CHEMISTRY

author list (cited authors)

• SONG, J., & HALL, M. B.

citation count

• 21

complete list of authors

• SONG, J||HALL, MB

publication date

• November 1991

publisher

• American Chemical Society (ACS)  Publisher

published in

• Inorganic Chemistry  Journal

Digital Object Identifier (DOI)

• 10.1021/ic00023a029

start page

• 4433

end page

• 4437

volume

• 30

issue

• 23

URL

• http://dx.doi.org/10.1021/ic00023a029