Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods-Reference-Cited by-同舟云学术

Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods

Published:2017 Issue:21 Volume:15 Page:4655-4666
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Siskos Michael G.¹²³⁴⁵,Choudhary M. Iqbal⁶⁷⁸⁹¹⁰,Gerothanassis Ioannis P.¹²³⁴⁵

Affiliation:

1. Section of Organic Chemistry and Biochemistry

2. Department of Chemistry

3. University of Ioannina

4. Ioannina

5. Greece

6. H.E.J. Research Institute of Chemistry

7. International Center for Biological and Chemical Sciences

8. University of Karachi

9. Karachi 75270

10. Pakistan

Abstract

High resolution structures of hydrogen bonds: experimental (δ_exp) and GIAO calculated ¹H NMR chemical shifts, δ_calc, in combination with DFT energy minimization, are an excellent means for obtaining high resolution structures of labile protons.

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/OB/C7OB01019B

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