Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets
نویسندگان
چکیده
Pt(0) complexes have been widely used as catalysts for important reactions, such the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an role in characterising new structures and elucidating reaction mechanisms. particular, Pt-195 NMR is fundamental, it very sensitive to ligand type oxidation state metal. present study, quantum mechanics computational schemes are proposed theoretical prediction chemical shift 1J(195Pt–31P) complexes. The protocols were constructed using B3LYP/LANL2DZ/def2-SVP/IEF-PCM(UFF) level geometry optimization GIAO-PBE/NMR-DKH/IEF-PCM(UFF) calculation. fundamental quantities then scaled by empirical procedures linear correlations. For a set 30 complexes, results showed mean absolute deviation (MAD) relative (MRD) only 107 ppm 2.3%, respectively, shift. When coupling constant taken into account, MAD MRD 33 constants 26 127 Hz 3.3%, respectively. addition, models validated group 17 not included original that had MAD/MRD 92 ppm/1.7% 146 Hz/3.6% 1J(195Pt–31P).
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ژورنال
عنوان ژورنال: Magnetochemistry
سال: 2021
ISSN: ['2312-7481']
DOI: https://doi.org/10.3390/magnetochemistry7110148