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Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2−

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Summary

Theoretical calculation of95Mo-NMR chemical shifts for [MoO4−n S n ]2− (n=0−4) compounds is reported here for the first time on the basis of Fenske-Hall method and Sum-Over-State (SOS) perturbation theory. A systematic decrease in shielding of95Mo nuclei with increase of number of sulfur in [MoO4−n S n ]2−, which is observed experimentally, can be reasonably explained by our calculation. A good linear relationship between chemical shifts of calculation and experiment is obtained. The electronic structure and bonding in these compounds are also discussed.

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Authors and Affiliations

  1. Coordination Chemistry Institute of Nan**g University, Nan**g, China

    Sun Yue-ming, Zhu Long-geng, You **ao-zeng (Senior Research Professor) & Jiang Yuang-sheng

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  1. Sun Yue-ming
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  2. Zhu Long-geng
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  3. You **ao-zeng
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  4. Jiang Yuang-sheng
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Supported by Nature Science Foundation of China

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Yue-ming, S., Long-geng, Z., **ao-zeng, Y. et al. Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2− . Theoret. Chim. Acta 82, 213–222 (1992). https://doi.org/10.1007/BF01113253

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  • DOI: https://doi.org/10.1007/BF01113253

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