Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Publication type: Journal Article
Publication date: 2015-12-10
scimago Q2
wos Q1
SJR: 0.737
CiteScore: 6.1
Impact factor: 3.6
ISSN: 00223263, 15206904
PubMed ID:
26580165
Organic Chemistry
Abstract
The DP4 probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is available. In order to improve the performance of the method, we have developed a modified probability (DP4+), whose main differences from the original DP4 are the inclusion of unscaled data and the use of higher levels of theory for the NMR calculation procedure. With these modifications, a significant improvement in the overall performance was achieved, providing accurate and confident results in establishing the stereochemistry of 48 challenging isomeric compounds.
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Total citations:
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Citations from 2024:
348
(30.23%)
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Grimblat N. et al. Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts // Journal of Organic Chemistry. 2015. Vol. 80. No. 24. pp. 12526-12534.
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Grimblat N., Zanardi M. M., Sarotti A. M. Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts // Journal of Organic Chemistry. 2015. Vol. 80. No. 24. pp. 12526-12534.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acs.joc.5b02396
UR - https://doi.org/10.1021/acs.joc.5b02396
TI - Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
T2 - Journal of Organic Chemistry
AU - Grimblat, Nicolás
AU - Zanardi, María M
AU - Sarotti, Ariel M.
PY - 2015
DA - 2015/12/10
PB - American Chemical Society (ACS)
SP - 12526-12534
IS - 24
VL - 80
PMID - 26580165
SN - 0022-3263
SN - 1520-6904
ER -
Cite this
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@article{2015_Grimblat,
author = {Nicolás Grimblat and María M Zanardi and Ariel M. Sarotti},
title = {Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts},
journal = {Journal of Organic Chemistry},
year = {2015},
volume = {80},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.joc.5b02396},
number = {24},
pages = {12526--12534},
doi = {10.1021/acs.joc.5b02396}
}
Cite this
MLA
Copy
Grimblat, Nicolás, et al. “Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts.” Journal of Organic Chemistry, vol. 80, no. 24, Dec. 2015, pp. 12526-12534. https://doi.org/10.1021/acs.joc.5b02396.