Prediction of NMR Spectra by DFT Calculations

DFT calculations can successfully predict the most relevant molecular properties that dictate the appearance of the NMR spectrum, i.e. chemical shifts and spin-spin couplings.
The following figure, for example, shows the comparison between the calculated and experimental ¹H NMR spectra of naphthalene (an AA'A''A'''BB'B''B''' spin system).



Here is a comparison between the calculated and experimental ¹³C J-resolved NMR spectra of ortho-dichlorobenzene



Analogous studies are available or are in progress for other nuclei (³¹P, ⁹⁹Ru, ¹⁸³W)
DFT calculations can successfully predict the most relevant molecular properties that dictate the appearance of the NMR spectrum, i.e. chemical shifts and spin-spin couplings.
The following figure, for example, shows the comparison between the calculated and experimental ¹H NMR spectra of naphthalene (an AA'A''A'''BB'B''B''' spin system).

DFT calculations can successfully predict the most relevant molecular properties that dictate the appearance of the NMR spectrum, i.e. chemical shifts and spin-spin couplings.
The following figure, for example, shows the comparison between the calculated and experimental ¹H NMR spectra of naphthalene (an AA'A''A'''BB'B''B''' spin system).

DFT calculations can successfully predict the most relevant molecular properties that dictate the appearance of the NMR spectrum, i.e. chemical shifts and spin-spin couplings.
The following figure, for example, shows the comparison between the calculated and experimental ¹H NMR spectra of naphthalene (an AA'A''A'''BB'B''B''' spin system).

P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

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