Literature DB >> 14651128

Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation.

Robin K Harris1, Phuong Y Ghi, Robert B Hammond, Cai-Yun Ma, Kevin J Roberts.   

Abstract

DFT computations of the proton chemical shift for the intermolecular hydrogen bond in the white form of methylnitroacetanilide, together with the experimental value obtained by high-speed magic-angle spinning NMR, enable the N-H distance to be determined as 1.03 +/- 0.02 A.

Entities:  

Year:  2003        PMID： 14651128     DOI： 10.1039/b309302f

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  3 in total

1.  Predicting anisotropic thermal displacements for hydrogens from solid-state NMR: a study on hydrogen bonding in polymorphs of palmitic acid.

Authors:  Luther Wang; Fernando J Uribe-Romo; Leonard J Mueller; James K Harper
Journal:  Phys Chem Chem Phys       Date:  2018-03-28       Impact factor: 3.676

Review 2.  Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.

Authors:  Michael G Siskos; M Iqbal Choudhary; Ioannis P Gerothanassis
Journal:  Molecules       Date:  2017-03-07       Impact factor: 4.411

3.  Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models.

Authors:  Ana L Reviglio; Fernando A Martínez; Marcos D A Montero; Yamila Garro-Linck; Gustavo A Aucar; Norma R Sperandeo; Gustavo A Monti
Journal:  RSC Adv       Date:  2021-02-17       Impact factor: 3.361
  3 in total

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