Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems
نویسندگان
چکیده
منابع مشابه
Continuous symmetry analysis of NMR chemical shielding anisotropy.
Molecular symmetry is a key parameter which dictates the NMR chemical shielding anisotropy (CSA). Whereas correlations between specific geometrical features of molecules and the CSA are known, the quantitative correlation with symmetry--a global structural feature--has been unknown. Here we demonstrate a CSA/symmetry quantitative relation for the first time: We study how continuous deviation fr...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2017
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00168