Do spin state and spin density affect hydrogen atom transfer reactivity?
نویسندگان
چکیده
منابع مشابه
Spin Transfer through Hydrogen Bonding
A polarised-neutron diffraction experiment on [Co(NH3)5(H20)][Cr(CN)6] shows the unexpected features of spin populat ions on the cobalt ((0.5(2) e) and the "ammine" hydrogen (0.8(1) e in total) atoms. A local density approximation DV-Xa calculation on a unit that models the molecular geometry in the crystal returns features that are broadly in agreement with the experiment. The calculation also...
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ژورنال
عنوان ژورنال: Chem. Sci.
سال: 2014
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c3sc52664j