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- W2029508770 abstract "By using a semi-empirical molecular orbital method within the framework of the finite perturbation theory (FPT), the FPT-CNDO/2 method, which has been successfully adapted to the study of the 95 Mo chemical shielding in molybdate and thiomolybdate [MoO m S 4 − m ] 2− ( m = 0–4) anions, theoretical calculation of the chemical shielding constants of 95 Mo in the MoCuS clusters [MoO m S 4 − m (CuX) n ] 2− ( X = CN , Cl ; m = 0–2, n = 1–3) has been carried out to extend the study of MoCuS clusters. Factors determining the regular change of 95 Mo chemical shielding constants in the MoCuS clusters are discussed and the Mo d-orbital exponent is deduced to be the most sensitive one. The deduction is verified in the calculation by varying the Mo d-orbital exponent. The scaling coefficient of the linear regression between the calculated and the experimental results changes from 2.956 to 0.834 as the Mo d-orbital exponent reduces from 3.22 to 3.05, and the value of 3.10 produces the best linear regression. The deviation in the linear regression is attributed to the basic approximation of the CNDO/2 semi-empirical method." @default.
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- W2029508770 date "1995-07-01" @default.
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- W2029508770 title "Calculation of the chemical shielding constants of 95Mo in the clusters of [MoOmS4 − m(CuX)n]2− (X = CN, Cl; m = 0–2, n = 1–3) by the finite perturbation theory-CNDO/2 method" @default.
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- W2029508770 doi "https://doi.org/10.1016/0166-1280(94)04093-8" @default.
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