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Showing posts with label DFT. Show all posts
Showing posts with label DFT. Show all posts

Monday 18 May 2015

Prediction of NMR Spectra by DFT Calculations



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).

naphthalene

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

odcb

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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