A back-propagation artificial neural net has been trained to estimate
C-13 chemical shifts from the results of AM1 and PM3 semiempirical MO
calculations. The input descriptors include the atom-centered monopole,
dipole and quadrupole moments derived from the natural atomic
orbital/point charge (NAO/PC) model, the four highest bond orders to the
carbon atom being considered and the elements to which these bonds are
made. The resulting net estimates the chemical shifts of a test set of
156 chemical shifts with a standard deviation of less than 7 ppm from
the experimental values for AMI and slightly more for PM3.
%0 Journal Article
%1 ISI:A1995TY86100004
%A Clark, Timothy
%A Rauhut, Guntram
%A Breindl, Andreas
%D 1995
%J Mol. Model. Annu.
%K Shift, MO, Semiempirical theoretische stuttgart Chemical PM3, chemie from:alexanderdenzel rauhut AM1, Keywords:13C Net Neural theochem
%N 1
%P 22–35
%R 10.1007/s008940050004
%T A Combined Semiempirical MO/Neural Net Technique for Estimating ¹³C Chemical Shifts
%U http://dx.doi.org/10.1007/s008940050004
%V 1
%X A back-propagation artificial neural net has been trained to estimate
C-13 chemical shifts from the results of AM1 and PM3 semiempirical MO
calculations. The input descriptors include the atom-centered monopole,
dipole and quadrupole moments derived from the natural atomic
orbital/point charge (NAO/PC) model, the four highest bond orders to the
carbon atom being considered and the elements to which these bonds are
made. The resulting net estimates the chemical shifts of a test set of
156 chemical shifts with a standard deviation of less than 7 ppm from
the experimental values for AMI and slightly more for PM3.
@article{ISI:A1995TY86100004,
abstract = {A back-propagation artificial neural net has been trained to estimate
C-13 chemical shifts from the results of AM1 and PM3 semiempirical MO
calculations. The input descriptors include the atom-centered monopole,
dipole and quadrupole moments derived from the natural atomic
orbital/point charge (NAO/PC) model, the four highest bond orders to the
carbon atom being considered and the elements to which these bonds are
made. The resulting net estimates the chemical shifts of a test set of
156 chemical shifts with a standard deviation of less than 7 ppm from
the experimental values for AMI and slightly more for PM3.},
added-at = {2019-02-15T17:47:58.000+0100},
author = {Clark, Timothy and Rauhut, Guntram and Breindl, Andreas},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/22c84375845c99d6d97862fc8adf5bded/theochem},
doi = {10.1007/s008940050004},
interhash = {9f835246adf7f4270123a69c59f4a20b},
intrahash = {2c84375845c99d6d97862fc8adf5bded},
issn = {09485023},
journal = {Mol. Model. Annu.},
keywords = {Shift, MO, Semiempirical theoretische stuttgart Chemical PM3, chemie from:alexanderdenzel rauhut AM1, Keywords:13C Net Neural theochem},
number = 1,
pages = {22–35},
timestamp = {2019-02-15T16:47:58.000+0100},
title = {{A Combined Semiempirical MO/Neural Net Technique for Estimating ¹³C Chemical Shifts}},
url = {http://dx.doi.org/10.1007/s008940050004},
volume = 1,
year = 1995
}
