Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n
S
n
]2− |
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| Authors: | Sun Yue-ming Zhu Long-geng You Xiao-zeng Jiang Yuang-sheng |
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| Institution: | (1) Coordination Chemistry Institute of Nanjing University, Nanjing, China |
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| Abstract: | 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.Supported by Nature Science Foundation of China |
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| Keywords: | 95Mo-NMR chemical shift Compounds [MoO4– n
S
n
]2– |
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