| CZERNEK, Jiří, Jan LANG and Vladimír SKLENÁŘ. Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines. Journal of Physical Chemistry A. USA: The American Chemical Society, 2000, vol. 104, No 12, p. 2788-2792. ISSN 1089-5639. |
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@article{252371,
author = {Czernek, Jiří and Lang, Jan and Sklenář, Vladimír},
article_location = {USA},
article_number = {12},
language = {eng},
issn = {1089-5639},
journal = {Journal of Physical Chemistry A},
title = {Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines},
volume = {104},
year = {2000}
}
TY - JOUR
ID - 252371
AU - Czernek, Jiří - Lang, Jan - Sklenář, Vladimír
PY - 2000
TI - Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines
JF - Journal of Physical Chemistry A
VL - 104
IS - 12
SP - 2788
EP - 2788
PB - The American Chemical Society
SN - 10895639
N2 - For relatively large organic molecules (containing 16 non-hydrogen atoms each), anhy-drodeoxythymidines, three- ( 3JHH), two- ( 2JHH) 1H - 1H and one-bond 1H - 13C (1JCH) spin - spin coupling constants (J-couplings) were determined both experimentally and theoretically using NMR spectroscopy and density functional theory (DFT). A very good agreement between DFT-predicted and measured values was obtained for 3JHH (rmsd 0.4 Hz). 2JHH and 1JCH were underes-timated relative to the experiment. For all J-couplings investigated, non-contact contributions were negligible or canceled each other out. In general, the level of agreement between DFT and experiment is very promising.
ER -
CZERNEK, Jiří, Jan LANG and Vladimír SKLENÁŘ. Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines. \textit{Journal of Physical Chemistry A}. USA: The American Chemical Society, 2000, vol.~104, No~12, p.~2788-2792. ISSN~1089-5639.
|
