Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-3966-y
Abstract: In the present study, we tested the widely used density functionals BP86, PBE, OLYP, TPSS, M06-L, B3LYP, PBE0, mPW1PW, B97, BHandHLYP, TPSS0, M06, M06-2X, CAM-B3LYP, ωB97x, and B2PLYP with the cc-pCVQZ basis set in calculations… read more here.
Keywords: b3lyp n07d; performance dft; dipole dipole; hyperfine coupling ... See more keywords
Determination of the g-, hyperfine coupling- and zero-field splitting tensors in EPR and ENDOR using extended Matlab codes.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2021.106956
Abstract: The analysis of single crystal electron magnetic resonance (EMR) data has traditionally been performed using software in programming languages that are difficult to update, are not easily available, or are obsolete. By using a modern… read more here.
Keywords: field splitting; matlab; matlab codes; zero field ... See more keywords
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01005
Abstract: Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were incorporated in X2C ab initio wavefunction calculations at the multireference restricted active space (RAS) level for calculations of nuclear hyperfine magnetic properties. Spin-orbit coupling was… read more here.
Keywords: active space; hyperfine; hyperfine coupling; exact two ... See more keywords
Direct enantiomeric discrimination through antisymmetric hyperfine coupling.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical communications"
DOI: 10.1039/d1cc02579a
Abstract: Chiral open-shell molecules possessing permanent electric dipole moments have an EPR signal at the difference frequency of the electron and nuclear resonances, allowing direct enantiomeric discrimination by signal phase. The effect depends on the vector… read more here.
Keywords: direct enantiomeric; enantiomeric discrimination; hyperfine coupling; discrimination antisymmetric ... See more keywords
Gauging the importance of structural parameters for hyperfine coupling constants in organic radicals
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d3ra02476h
Abstract: The identification of fundamental relationships between atomic configuration and electronic structure typically requires experimental empiricism or systematic theoretical studies. Here, we provide an alternative statistical approach to gauge the importance of structure parameters, i.e., bond… read more here.
Keywords: structure; coupling constants; organic radicals; importance ... See more keywords