Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3098255
Keywords
density functional theory; hydrogen bonds; liquid structure; liquid theory; nuclear magnetic resonance; organic compounds; spin-spin coupling; water
Funding
- Danish Natural Science Research Council/The Danish Councils for Independent Research
- Novo Scholarship program
- Villum Kahn Rasmussen foundation
- EU
- Carlsberg foundation
- Villum Kann Rasmussen foundation
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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.
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