Literature DB >> 11672318

Theoretical Investigation of the Relationship between Proton NMR Chemical Shift and Hydrogen Bond Strength.

Ganesh A. Kumar1, Michael A. McAllister.   

Abstract

Hartree-Fock, Møller-Plesset, and DFT (BLYP, B3LYP) calculations have been carried out using the 6-31+G(d,p) basis set to study the relationship between calculated (1)H NMR chemical shifts and calculated hydrogen bond strengths in several model low-barrier hydrogen bond complexes. For both the formic acid-substituted formate anion and enol-substituted enolate anion model systems, we find an excellent linear correlation between calculated hydrogen bond strength and predicted (1)H NMR chemical shift, with an average slope of 1.5 kcal/mol per ppm chemical shift.

Entities:  

Year:  1998        PMID： 11672318     DOI： 10.1021/jo980759h

Source DB:  PubMed          Journal:  J Org Chem        ISSN： 0022-3263            Impact factor:   4.354


  6 in total

1.  Effects of site-specific guanine C8-modifications on an intramolecular DNA G-quadruplex.

Authors:  Christopher Jacques Lech; Joefina Kim Cheow Lim; Jocelyn Mei Wen Lim; Samir Amrane; Brahim Heddi; Anh Tuân Phan
Journal:  Biophys J       Date:  2011-10-19       Impact factor: 4.033

2.  Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.

Authors:  Paul A Sigala; Daniel A Kraut; Jose M M Caaveiro; Brandon Pybus; Eliza A Ruben; Dagmar Ringe; Gregory A Petsko; Daniel Herschlag
Journal:  J Am Chem Soc       Date:  2008-09-23       Impact factor: 15.419

3.  Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study.

Authors:  Asmaa B El-Meligy; Safinaz H El-Demerdash; Mohamed A Abdel-Rahman; Mohamed A M Mahmoud; Tetsuya Taketsugu; Ahmed M El-Nahas
Journal:  ACS Omega       Date:  2022-04-15

4.  Testing electrostatic complementarity in enzyme catalysis: hydrogen bonding in the ketosteroid isomerase oxyanion hole.

Authors:  Daniel A Kraut; Paul A Sigala; Brandon Pybus; Corey W Liu; Dagmar Ringe; Gregory A Petsko; Daniel Herschlag
Journal:  PLoS Biol       Date:  2006-03-28       Impact factor: 8.029

5.  Intramolecular charge-assisted hydrogen bond strength in pseudochair carboxyphosphate.

Authors:  Sarah E Kochanek; Traci M Clymer; Venkata S Pakkala; Sebastien P Hebert; Kyle Reeping; Steven M Firestine; Jeffrey D Evanseck
Journal:  J Phys Chem B       Date:  2014-12-04       Impact factor: 2.991

6.  H/D Isotope Effects on 1H-NMR Chemical Shifts in Cyclic Heterodimers and Heterotrimers of Phosphinic and Phosphoric Acids.

Authors:  Valeriia V Mulloyarova; Daria O Ustimchuk; Aleksander Filarowski; Peter M Tolstoy
Journal:  Molecules       Date:  2020-04-20       Impact factor: 4.411
  6 in total

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