Spin-Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density.
J Phys Chem Lett
; 15(29): 7473-7481, 2024 Jul 25.
Article
en En
| MEDLINE
| ID: mdl-39009043
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.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2024
Tipo del documento:
Article
País de afiliación:
Japón
Pais de publicación:
Estados Unidos