Spin–Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density
Source abstract
Abstract
A method for computing spin-spin coupling constants (SSCCs) using the reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED) is proposed for the first time. Describing solvents using integral equation theory allows us to reflect solvent effects at atomic resolution in SSCCs while accounting for thermal fluctuations at a low computational cost. Applying the method to water, 1,1-difluoroethylene, and 1-methylaminomethylene-2-naphthalenone revealed that the solvent shift was evaluated to a greater extent than in the continuum solvent model. The origin of this phenomenon was analyzed in terms of the physical mechanisms underlying SSCCs.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced Chemical Physics Studies · Photochemistry and Electron Transfer Studies · Spectroscopy and Quantum Chemical Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Molecular Engineering, Graduate School of Engineering
Kyoto University
Graduate School of Arts and Science
The University of Tokyo
Fukui Institute for Fundamental Chemistry
Funding
Okazaki National Research Institutes · Japan Society for the Promotion of Science
References (44)
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