Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

We present theory and implementation of calculation of spin-spin coupling constants within combined quantum mechanics/molecular mechanics methods. Special attention is given to the role of explicit solvent polarization as well as the molecular consequences due to hydrogen bonding. The model is gener...

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Veröffentlicht in:The Journal of chemical physics 2009-04, Vol.130 (13), p.134508-134508-12
Hauptverfasser: Møgelhøj, Andreas, Aidas, Kestutis, Mikkelsen, Kurt V., Sauer, Stephan P. A., Kongsted, Jacob
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container_end_page 134508-12
container_issue 13
container_start_page 134508
container_title The Journal of chemical physics
container_volume 130
creator Møgelhøj, Andreas
Aidas, Kestutis
Mikkelsen, Kurt V.
Sauer, Stephan P. A.
Kongsted, Jacob
description We present theory and implementation of calculation of spin-spin coupling constants within combined quantum mechanics/molecular mechanics methods. Special attention is given to the role of explicit solvent polarization as well as the molecular consequences due to hydrogen bonding. The model is generally applicable but is here implemented for the case of density functional theory. First applications to liquid water and acetylene in aqueous solution are presented. Good agreement between theory and experiment is obtained in both cases, thereby showing the strength of our approach. Finally, spin-spin coupling constants across hydrogen bonds are discussed considering for the first time the role of an explicit solvent on this class of spin-spin couplings.
doi_str_mv 10.1063/1.3098255
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title Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics
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