Repozytorium
Wyszukaj
Kolekcje
Inne
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
Autorzy
Rok wydania
2010
Czasopismo
Journal of Physical Chemistry B
Numer woluminu
114
Strony
11509-11514
DOI
10.1021/jp102232c
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Application of a new integrated computational approach for two widely used nitroxide spin probes allows to show unequivocally that proper account of stereoelectronic, environmental, and dynamical effects leads to magnetic properties in quantitative agreement with experimental results without the need of any empirical parameter. Together with their specific interest, our results point out, in our opinion, the importance of developing and validating computational approaches able to switch on and off different effects, including environmental and dynamical ones, in order to evaluate their specific role in determining the overall experimental outcome.
Adres publiczny
http://dx.doi.org/10.1021/jp102232c
Strona internetowa wydawcy
Podobne publikacje
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
Reprint of “Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases”
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso