DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [L2(η5-C5H5)Fe=CR5]+ (L = CO, PH3, dhpe, PPh3; R = H, F, CH3)

Croatica Chemica Acta

Mück-Lichtenfeld, Christian¹  Grimme, Stefan¹  Hyla-Kryspin, Isabella¹ 

[1]Organisch-Chemisches Institut der Universität Münster, Corrensstr. 40, D-48149 Münster, Germany

关键词: iron carbenes;    rotational barriers;    binding energies;    DFT calculations;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

For the title complexes we discuss the results of DFT calculations for (i) the molecular and electronic structures, (ii) the rotational barriers of the carbenes around the Fe=C carb bond (ΔE rot ), and (iii) the binding energies of the...

【 授权许可】

Unknown