chemicallytechFine Chemical TechnologiesТонкие химические технологии2410-65932686-7575MIREA – Russian Technological University (RTU MIREA).chemicallytech-592Research ArticleTO THE 150TH ANNIVERSARY OF THE BIRTH OF V. I. VERNADSKYLinear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexesLinear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexesEvstigneevaЕ. М.EvstigneevaЕ. М.

Ya.K. Syrkin Physical Chemistry Department, D.Sc., associate professor

Ya.K. Syrkin Physical Chemistry Department, D.Sc., associate professor

eme2003@list.ruSokolovI. E.SokolovI. E.

Ya.K. Syrkin Physical Chemistry Department, student

Ya.K. Syrkin Physical Chemistry Department, student

noemail@neicon.ruYagubpurS.YagubpurS. .

Ya.K. Syrkin Physical Chemistry Department, student

Ya.K. Syrkin Physical Chemistry Department, student

noemail@neicon.ruM.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571РоссияM.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Russian Federation201328062013835862Copyright © Evstigneeva Е.М., Sokolov I.E., Yagubpur S..., 20132013Evstigneeva Е.М., Sokolov I.E., Yagubpur S.Evstigneeva Е.М., Sokolov I.E., Yagubpur S...Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.finechem-mirea.ru/jour/article/view/592

In the frame of conceptual density functional theory the chemical shifts values (δ) of signals in 13C NMR spectra of substituted allylic Pd(II) complexes were calculated considering equilibrium population of conformers in aqueous solution. On the basis that δ values of signals of unsubstituted terminal carbons C3 are in linear relationship with charge on C3, Pd-C3 bond length, electron chemical potential μ, hardness η and electrophilicity index ω as well, 13C NMR chemical shifts for C3 can be used as descriptors of chemical reactivity of anionic allylic Pd(II) complexes.

In the frame of conceptual density functional theory the chemical shifts values (δ) of signals in 13C NMR spectra of substituted allylic Pd(II) complexes were calculated considering equilibrium population of conformers in aqueous solution. On the basis that δ values of signals of unsubstituted terminal carbons C3 are in linear relationship with charge on C3, Pd-C3 bond length, electron chemical potential μ, hardness η and electrophilicity index ω as well, 13C NMR chemical shifts for C3 can be used as descriptors of chemical reactivity of anionic allylic Pd(II) complexes.

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The authors declare that there are no conflicts of interest present.