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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3903

Title: Influence of Solute-Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM/MM Broken-Symmetry DFT Study
Authors: ALI, ME
OPPENEER, PM
DATTA, SN
Keywords: density-functional theory
nitrophenyl nitronyl nitroxide
transition-metal-complexes
correlation-energy
coupling-constants
water
approximation
polyradicals
oniom
Issue Date: 2009
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY B, 113(16), 5545-5548
Abstract: We have investigated the effect of nitroxide radical-water hydrogen bonding (NO(center dot)center dot center dot center dot H(2)O) on the intramolecular magnetic exchange interaction (J) for biologically relevant aminoxyl diradicals. We adopt a combination of broken-symmetry density functional theory and the quantum mechanics/molecular mechanics (QM/MM) approach. We find that the presence of hydrogen bonding reorients the radical spin density on -NO(center dot). This phenomenon reduces the effective distance between the two interacting localized spin centers that eventually increases the intramolecular magnetic exchange interaction. We have also investigated the functional variation of the magnetic exchange interaction, using various GGA (BLYP, PBE, HCTH407), meta-GGA (TPSS, VXSC), and hybrid (O3LYP, B3LYP, B3P86, B3PW91, and PBE0) functionals.
URI: http://dx.doi.org/10.1021/jp901922j
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3903
http://hdl.handle.net/10054/3903
ISSN: 1520-6106
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