Conference paper

Frontier Hybrid Orbitals. II. Applications

Cao Yang ; Department of Chemistry, Suzhou University, Suzhou, People's Republic of China
Wang Youliang ; Department of Chemistry, Suzhou University, Suzhou, People's Republic of China

Abstract

In this paper, the frontier hybrid orbitals (FBO's) of a series
of octahedral ML5 fragments are used to discuss the electronic
structure and the chemical bond of these fragments and the molecules built of these ML5 fragments. The bond orbitals which are
chosen as the linear combination of the fronti er hybrid orbitals .
of fragments are calculated and explain the electronic structure
and properties of molecules such as Mn(COl5L(L = B, CN, CB3,
Cl), M2Ll0,and XM2L'10built of ML5 fragments. The bond orbitals
of Mn-Mn in Mn2(COho and [Mn2Cll0r4are studied on the basis of FBO. And the three center bond of Cr-BCr in [(COl5Cr- B-Cr (CO)5l-ion is also discussed. The Cr-B-Cr bond is bent and the bond angles is found to be about 150°. Besides, Mn chemical shifts in Mn(CO)sL(L = B, CN, CB3,Cl) complexes are compaired with the overlap integrals between FBO of Mn(CO)5andL, showing that there is a consistent relationship between them.

Keywords

Hrčak ID:

175827

URI

https://hrcak.srce.hr/175827

Publication date:

25.2.1990.

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