Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η5-P3C2But2)2]

被引：27

作者：

Cloke, FGN

Green, JC

Hanks, JR

Nixon, JF

Suter, JL

机构：

[1] Univ Oxford, Inorgan Chem Lab, Oxford OX1 3QR, England

[2] Univ Sussex, Sch Chem Phys & Environm Sci, Brighton BN1 9QJ, E Sussex, England

来源：

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 2000年 / 20期

关键词：

D O I：

10.1039/b005657j

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional calculations on [Ti(eta(5)-P3C2Bu2t)(2)] gave estimates of structural parameters in excellent agreement with experiment and predicted a diamagnetic ground state as has been found. Back donation from the metal to the pi LUMO of the ring forming a delta bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(eta(5)-P3C2Bu2t)(2)] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented.

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页码：3534 / 3536

页数：3

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