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Theoretical gas to liquid shift of 15 N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

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Academic year: 2021

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Figure

Fig. 1 Variation of  15 N magnetic shielding of CH 3 NO 2  calculated using
Table 2  15 N magnetic shieldings calculated using GIAO approach. Values  in parenthesis are the chemical shift calculated using liquid nitromethane  as a reference
Table 3 NO Bond lengths in Å. Values in parenthesis are the difference compare to liquid geometry

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