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Application of the Stabilization Method to Temporary Anion States of Pi-Ligand Transition-Metal Carbonyls in Density Functional Theory

Application of the Stabilization Method to Temporary Anion States of Pi-Ligand Transition-Metal Carbonyls in Density Functional Theory

Hsiu-Yao Cheng, Jung-Tzu Chang, Chun-Chi Shih

J Phys Chem A. 2010 Mar 4;114(8):2920-9.

PMID: 20146461

Abstract:

In this paper, density functional theory is used to investigate (benzene)chromium tricarbonyl, (cyclopentadienyl)manganese tricarbonyl, (1,3-butadiene)iron tricarbonyl, and (cyclopentadienyl)cobalt dicarbonyl. For the energies of low-lying temporary anion states, the stabilized Koopmans-based (S-KB) and stabilized Koopmans theorem (S-KT) methods are adopted. Stabilization is accomplished by varying the exponents of appropriate diffuse functions. Results indicate that the calculations of S-KB using PBEPBE and S-KT using CAM-B3LYP are able to yield energies of temporary anion states in good agreement with the experimental values. Furthermore, the ionization potentials can be determined accurately via the Koopmans-based (KB) PBEPBE method.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP12079651	Cyclopentadienylmanganese(I) tricarbonyl		12079-65-1	Price

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