Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants
Publication type: Journal Article
Publication date: 2001-07-25
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Molecular parameters of 23 heterocyclic radicals containing the thioaminyl fragment were systematically investigated with ab initio and DFT methods. Several basis sets were used to establish correlations between calculated and experimental geometries and isotropic hyperfine coupling constants. Distribution of spin and charge densities in the radicals was analyzed using the UB3LYP/6-31G* method. The data were subsequently analyzed with an emphasis on the quality of correlation rather than on the absolute accuracy of the calculated values. This resulted in a set of empirical scaling factors relating the calculated and experimental hfcc for cyclic thioaminyl radicals and provided a tool for routine design, structural elucidation, and characterization of new radicals. The protocol is used in the critical analysis of hfcc for several previously reported radicals. A companion paper (ref 1) follows in this issue [Kaszynski, P. J. Phys. Chem. A 2001, 105, 7626].
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Kaszynski P. Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants // Journal of Physical Chemistry A. 2001. Vol. 105. No. 32. pp. 7615-7625.
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Kaszynski P. Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants // Journal of Physical Chemistry A. 2001. Vol. 105. No. 32. pp. 7615-7625.
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TY - JOUR
DO - 10.1021/jp003459o
UR - https://doi.org/10.1021/jp003459o
TI - Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants
T2 - Journal of Physical Chemistry A
AU - Kaszynski, P.
PY - 2001
DA - 2001/07/25
PB - American Chemical Society (ACS)
SP - 7615-7625
IS - 32
VL - 105
SN - 1089-5639
SN - 1520-5215
ER -
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BibTex (up to 50 authors)
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@article{2001_Kaszynski,
author = {P. Kaszynski},
title = {Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants},
journal = {Journal of Physical Chemistry A},
year = {2001},
volume = {105},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021/jp003459o},
number = {32},
pages = {7615--7625},
doi = {10.1021/jp003459o}
}
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Kaszynski, P.. “Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants.” Journal of Physical Chemistry A, vol. 105, no. 32, Jul. 2001, pp. 7615-7625. https://doi.org/10.1021/jp003459o.