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Casarin M, Finetti P, Vittadini A, et al. Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2. J Phys Chem A. 2007;111(24):5270-9doi: 10.1021/jp071561g.
Casarin, M., Finetti, P., Vittadini, A., Wang, F., & Ziegler, T. (2007). Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2. The journal of physical chemistry. A, 111(24), 5270-9. https://doi.org/10.1021/jp071561g
Casarin, Maurizio, et al. "Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2." The journal of physical chemistry. A vol. 111,24 (2007): 5270-9. doi: https://doi.org/10.1021/jp071561g
Casarin M, Finetti P, Vittadini A, Wang F, Ziegler T. Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2. J Phys Chem A. 2007 Jun 21;111(24):5270-9. doi: 10.1021/jp071561g. Epub 2007 May 25. PMID: 17523609.
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J Phys Chem A. 2007 Jun 21;111(24):5270-9. doi: 10.1021/jp071561g. Epub 2007 May 25.

Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2.

The journal of physical chemistry. A

Maurizio Casarin, Paola Finetti, Andrea Vittadini, Fan Wang, Tom Ziegler

Affiliations

  1. Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Padova, Italy.

PMID: 17523609 DOI: 10.1021/jp071561g

Abstract

Time-dependent density functional theory (TDDFT) coupled to the relativistic two-component zeroth-order regular approximation, both available in the last version of the ADF package, have been successfully used to simulate X-ray absorption spectra of TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2 in terms of their oscillator strength distributions. Besides allowing a first principle assignment of Ti 1s, Cl 1s, and Ti 2p (L2,3 edges) core excitation spectra, theoretical outcomes provide a rationale for deviations from the expected L3/L2 branching ratio.

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