| Density functional theory based study of magnetic interaction in bis-oxoverdazyl diradicals connected by different aromatic couplers. | |
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MedLine Citation:
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PMID: 19361184 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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We design and investigate 11 different bis-oxoverdazyl diradicals connected by various aromatic couplers for their magnetic properties. The intramolecular magnetic exchange coupling constants (J) have been calculated using a broken symmetry approach in DFT framework. The J values are explained using spin polarization maps and magnetic orbitals. Isotropic hyperfine coupling constants (hfcc's) have been calculated for all the species in vacuum. The computed hfcc values also support intramolecular magnetic interactions. It has been found that some of the diradicals have ferromagnetic character while the others are antiferromagnetic in nature. |
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Authors:
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Debojit Bhattacharya; Anirban Misra |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 113 ISSN: 1520-5215 ISO Abbreviation: J Phys Chem A Publication Date: 2009 May |
Date Detail:
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Created Date: 2009-04-30 Completed Date: 2009-07-22 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 5470-5 Citation Subset: - |
Affiliation:
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Department of Chemistry, University of North Bengal, Darjeeling, PIN. 734 013, West Bengal, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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