A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications
Joint Authors
Ramirez, Lennie
Lennartz, Jillian
Dumas, Eric
Galbraith, John Morrison
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-4, 4 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-12
Country of Publication
Egypt
No. of Pages
4
Main Subjects
Abstract EN
The lowest energy geometric structures and electronic spin states of first row transition metal (TM) dioxygen dication molecules ([TM–O2]2+; TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) have been determined at the B3LYP/LANL2DZ level of theory (along with an extra d-type polarization function added to the O atoms).
In order to further verify the spin states, CASSCF(6 + n, 9) energy points were determined (n = number of TM d electrons).
It has been found that with the exception of [Sc–O2]2+, [V–O2]2+, [Co–O2]2+, and [Ni–O2]2+, all [TM–O2]2+ molecules take on a high-spin state.
[Sc–O2]2+ adopts a trigonal structure, while [Ti–O2]2+-[Mn–O2]2+ are essentially linear and [Fe–O2]2+-[Zn–O2]2+ are bent.
It is further noted that the O–O bond decreases from 130.0 pm to 118.1 pm as the TM changes from Sc to Zn.
However, the TM–O2 bond lengths fluctuate between values of 182.2 pm for [Ni–O2]2+ and 232.2 pm for [Zn–O2]2+.
American Psychological Association (APA)
Lennartz, Jillian& Dumas, Eric& Ramirez, Lennie& Galbraith, John Morrison. 2013. A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications. Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-4.
https://search.emarefa.net/detail/BIM-494399
Modern Language Association (MLA)
Lennartz, Jillian…[et al.]. A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications. Journal of Theoretical Chemistry No. 2013 (2013), pp.1-4.
https://search.emarefa.net/detail/BIM-494399
American Medical Association (AMA)
Lennartz, Jillian& Dumas, Eric& Ramirez, Lennie& Galbraith, John Morrison. A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications. Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-4.
https://search.emarefa.net/detail/BIM-494399
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-494399