Time-dependent density functional theory study of absorption spectra of metallocenes

Li, Yong L.; Han, Lei; Ye, Mei; Zhang, John Z. H.

doi:10.1016/j.cplett.2009.10.026

Cited by 48 publications

(15 citation statements)

References 39 publications

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“…This TD-DFT method was successfully employed for calculations on excitation spectra on related systems. [31] Theoretical modeling revealed additional transitions of considerable intensities from the metal centers to the naphthalene bridge and vice versa. Furthermore, a high density of states was found, when going up in energy, consequently giving a large number of transitions, which was in agreement with the experimental spectra of 2 and 4, making the assignment of a single transition in the spectra very difficult, while the specific regions can be specified.…”

Section: Molecular Structuresmentioning

confidence: 99%

Electronic Coupling through Intramolecular π–π Interactions in Biscobaltocenes: A Structural, Spectroscopic, and Magnetic Study

Pagels¹,

Albrecht²,

Görlitz³

et al. 2011

Chemistry A European J

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The paramagnetic dinuclear complexes 1,8-bis(cobaltocenyl)naphthalene (2) and 1,8-bis[(pentamethyl-η(5)-cyclopentadienyl)(η(5)-cyclopentadiendiyl)cobalt(II)]naphthalene (4) were synthesized. The molecular structures were characterized by X-ray structure analysis and consisted of two cobaltocenes linked through a distorted naphthalene clamp. Electronic interactions between the two cobalt atoms were observed by cyclic voltammetric studies. Superconducting quantum interference device (SQUID) measurements of the pure compounds and diluted in their diamagnetic iron derivatives, as well as variable-temperature NMR spectroscopy experiments in solution are presented. Magnetic measurements revealed an antiferromagnetic coupling of the electrons in complexes 2 and 4. From NMR spectroscopy experiments, Curie behavior in the temperature range from -60 to +60 °C can be deduced. The electronic structure and magnetic behavior is supported by results of broken-symmetry DFT and multireference calculations along with UV/Vis spectroscopic data, which revealed an intramolecular through space π-π interaction between the cobaltocene units.

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Section: Molecular Structuresmentioning

confidence: 99%

Electronic Coupling through Intramolecular π–π Interactions in Biscobaltocenes: A Structural, Spectroscopic, and Magnetic Study

Pagels¹,

Albrecht²,

Görlitz³

et al. 2011

Chemistry A European J

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show abstract

“…[49][50][51][52] This is, by far, one of the most used hybrid functionals, even in inorganic chemistry, in the study of molecular structures 23,53-60,65 , or electronic spectra. [43][44][45][46][47][48] With the aim of improving the calculations, other functionals have been tested. Among the available functionals in the Firefly package, one of the functionals checked was PW91.…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, TDDFT has proven to be usually accurate enough in many cases, and it is considered in several references as a good alternative to the very demanding multi-reference methods. 30,[43][44][45][46][47][48] In first trials, the functional B3LYP was used. [49][50][51][52] This is, by far, one of the most used hybrid functionals, even in inorganic chemistry, in the study of molecular structures 23,53-60,65 , or electronic spectra.…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

Vilarrubias

2016

Can. J. Chem.

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Ten compounds of dimolybdenum are studied using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT). The energy of the strongest symmetry-allowed bands is calculated. The results are then compared with experimental data, when available. The PW91 functional gives results for geometry and for the energy of the δ→δ* band which shows good agreement with experimental data. However, B3LYP functional gives more realistic values for the whole spectrum when the results are compared with experimental data. Finally, the different values of energy of these bands are explained analyzing the molecular orbitals involved in these transitions. Some ligands can act as an unsaturated system in conjugation with the delta bond, modifying the energies of the electronic transitions.

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“…[11] Therefore, the absorption spectra of all the studied complexes are simulated by using TD-DFT calculations with the PCM model based on the S 0 optimized geometries. [11] Therefore, the absorption spectra of all the studied complexes are simulated by using TD-DFT calculations with the PCM model based on the S 0 optimized geometries.…”

Section: Electronicabsorption Spectramentioning

confidence: 99%

Exploring the Photodeactivation Pathways of Pt[O^N^C^N] Complexes: A Theoretical Perspective

Luo

Zhang

et al. 2015

ChemPhysChem

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In this article, the influence of the tert-butyl unit on the photodeactivation pathways of Pt[O^N^C^N] (O^N^C^N=2-(4-(3,5-di-tert-butylphenyl)-6-(3-(pyridin-2-l)phenyl) pyridin-2-yl)phenolate) is investigated by DFT/TDDFT calculations. To further explore the factors that determine the radiative processes, the transition dipole moments of the singlet excited states, spin-orbit coupling (SOC) matrix elements, and energy gaps between the lowest triplet excited states and singlet excited states are calculated. As demonstrated by the results, compared with Pt-3, Pt-1 and Pt-2 have larger SOC matrix elements between the lowest triplet excited states and singlet excited states, an indicator that they have faster radiative decay processes. In addition, the SOC matrix elements between the lowest triplet excited states and ground states are also computed to elucidate the temperature-independent non-radiative decay processes. Moreover, the temperature-dependent non-radiative decay mechanisms are also explored via the potential energy profiles.

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Time-dependent density functional theory study of absorption spectra of metallocenes

Cited by 48 publications

References 39 publications

Electronic Coupling through Intramolecular π–π Interactions in Biscobaltocenes: A Structural, Spectroscopic, and Magnetic Study

Electronic Coupling through Intramolecular π–π Interactions in Biscobaltocenes: A Structural, Spectroscopic, and Magnetic Study

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

Exploring the Photodeactivation Pathways of Pt[O^N^C^N] Complexes: A Theoretical Perspective

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