GIAO NMR calculations for atrazine and atrazine dimers: Comparison of theoretical and experimental 1H and 13C chemical shifts
Meng, Zhizhong Carper, W. Robert
Meng, Zhizhong
Carper, W. Robert
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2002-07-26
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<sup>13</sup>C atrazine chemical shifts,<sup>1</sup>H atrazine chemical shifts,Ab initio NMR spectra,Atrazine,Atrazine dimers
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Zhizhong Meng, W.Robert Carper,GIAO NMR calculations for atrazine and atrazine dimers: comparison of theoretical and experimental 1H and 13C chemical shifts,Journal of Molecular Structure: THEOCHEM,Volume 588, Issues 1–3,2002,Pages 45-53,ISSN 0166-1280,https://doi.org/10.1016/S0166-1280(02)00116-1.
Abstract
The gauge-including atomic orbital method for calculating 1H and 13C nuclear magnetic shielding tensors at both the Hartree-Fock (HF) and density functional levels of theory is applied to atrazine (2-chloro-4-ethylamino-6-isopropyl-amine-s-triazine) and atrazine dimers. Atrazine calculations include the HF/6-31G*, HF/6-31G**, and HF/6-311+G(d,p) basis sets. Atrazine density functional calculations (DFT) use the B3LYP and B3PW91 methods and the 6-31G*, 6-31G**, and 6- 311+G(d,p) basis sets. Hartree-Fock atrazine dimer calculations include the 6-31G* and 6-31G** basis sets. Atrazine dimer B3LYP calculations are reported for B3LYP/6-31G* and B3LYP/6-31G*//B3LYP/6-31G**. The 1H and 13C NMR chemical shifts compare favorably with those reported for atrazine monomer-dimer equilibria in solution. The multiple atrazine N-H 1H chemical shifts correlate with N-H 1H chemical shifts calculated for monomeric atrazine at both the HF and density functional levels of theory. © 2002 Elsevier Science B.V. All rights reserved.
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Elsevier
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Computational and Theoretical Chemistry
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01661280