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.
COCK WILL TEACH YOU NMR
COCK SAYS MOM CAN TEACH YOU NMR
DRUG APPROVALS BY DR ANTHONY MELVIN CRASTO .....FOR BLOG HOME CLICK HERE
DRUG APPROVALS BY DR ANTHONY MELVIN CRASTO .....FOR BLOG HOME CLICK HERE
