Electronic structure of bispentalene complexes of titanium, zirconium, and hafnium: A photoelectron spectroscopic study

被引：12

作者：

Gleiter, R

Bethke, S

Okubo, J

Jonas, M

机构：

[1] Heidelberg Univ, Inst Organ Chem, D-69120 Heidelberg, Germany

[2] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

来源：

ORGANOMETALLICS | 2001年 / 20卷 / 20期

关键词：

D O I：

10.1021/om0102403

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The geometrical parameters of the bis(pentalene) complexes of titanium, zirconium, and hafnium. (3a-c) have been calculated by applying the RHF method. For 3a a structure with Ci symmetry results, whereas for 3b,c D-2 symmetry is predicted. The torsional angles between the two pentalene ligands are calculated to be 56 degrees (3a), 51 degrees (3b), and 50 degrees (3c). The orbital sequence of the six highest occupied molecular orbitals agrees very well with the ionization energies measured by PE spectroscopy of 3a-c. These measurements support a structure with D-2 or closely related symmetry.

引用

页码：4274 / 4278

页数：5

共 29 条

[1] The first mononuclear eta(8)-coordinated pentalene complex: Synthesis and molecular structure of [Ta{eta(8)-C8H4(SiMe3)(2)-1,4}Cl-3] [J].