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Spin density calculations for two electron-acceptor constituents of molecular magnets: tetracyanoethylene and hexacyanobutadiene
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2006 (English)In: Journal of Optoelectronics and Advanced Materials, ISSN 1454-4164, Vol. 8, no 1, 191-196 p.Article in journal (Refereed) Published
Abstract [en]

We report quantum chemical calculations providing the spin density of two molecules used as building blocks for molecular magnets: tetracyanoethylene (TCNE) and hexacyanobutadiane (HCBD). Very good electron-acceptors, both molecules are used as building blocks of novel, nanostructured charge-transfer salts with magnetic properties. We investigate by means of perturbation theory (MP2) and density functional theory (DFT) the electronic structure of the neutral molecules as well as of the anionic radicals, and we discuss the roles of the various factors influencing the electron-accepting properties of these molecules. We compare and contrast the charge-acceptor and magnetic properties of both molecules, based on the correlation between their structures, electronic spectrum and spin densities.

Place, publisher, year, edition, pages
2006. Vol. 8, no 1, 191-196 p.
Keyword [en]
molecular magnets, charge transfer salts, density functional theory, perturbation theory, electron affinity, spin density
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-41616ISI: 000236107300042ScopusID: 2-s2.0-33645995154OAI: diva2:445353
QC 201111003. Conference: 6th International Balkan Workshop on Applied Physics. Constanta, ROMANIA. JUL 05-07, 2005 Available from: 2011-10-03 Created: 2011-09-29 Last updated: 2011-10-03Bibliographically approved

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Oprea, Corneliu I.
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