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EnglishIn this paper, we have extended to the calculation of hyperfine coupling constants, the model recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory Comput. 13, 4854–4870 (2017)] to include Pauli repulsion and dispersion effects in Quantum Mechanical/ Molecular Mechanics (QM/MM) approaches. The peculiarity of the proposed approach stands in the fact that repulsion/dispersion contributions are explicitly introduced in the QM Hamiltonian. Therefore, such terms not only enter the evaluation of energetic properties but also propagate to molecular properties and spectra. A novel parametrization of the electrostatic fluctuating charge force field has been developed, thus allowing a quantitative reproduction of reference QM interaction energies. Such a parametrization has been then tested against the prediction of EPR parameters of prototypical nitroxide radicals in aqueous solutions.
| Titolo: | Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects | |
| Autori: | ||
| Data di pubblicazione: | 2019-03-25 | |
| Digital Object Identifier (DOI): | https://doi.org/10.1063/1.508081 | |
| Handle: | http://hdl.handle.net/11384/92040 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| 1.5080810-1.pdf | journal article full text | Altro materiale allegato | Accesso gratuito | Open Access Visualizza/Apri |
| supp_info.pdf | supplementary material (figures and tables) | Altro materiale allegato | Accesso gratuito | Open Access Visualizza/Apri |
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