Nuclear quadrupole resonance supported by periodic quantum calculations: a sensitive tool for precise structural characterization of short hydrogen bonds-Reference-Cited by-同舟云学术

Nuclear quadrupole resonance supported by periodic quantum calculations: a sensitive tool for precise structural characterization of short hydrogen bonds

Published:2020 Issue:47 Volume:22 Page:27681-27689
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Stare Jernej¹²³⁴^ORCID,Gradišek Anton⁵³⁴^ORCID,Seliger Janez⁵³⁴⁶⁷

Affiliation:

1. Theory Department

2. National Institute of Chemistry

3. Ljubljana

4. Slovenia

5. Jožef Stefan Institute

6. Faculty of Mathematics and Physics

7. University of Ljubljana

Abstract

A combined use of nuclear quadrupole resonance spectroscopy and periodic DFT calculations delivers accurate structural characterization of short hydrogen bonds, in particular the precise location of the proton.

Funder

Javna Agencija za Raziskovalno Dejavnost RS

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04710D

Reference48 articles.

1. Synthesis and reactions of [1,2,4]triazolo[4,3-a]pyridinium-3-aminides and [1,2,4]triazolo[4,3-a]pyrimidinium-3-aminides: evaluation of the scope and mechanism of a new type of heterocyclic rearrangement

2. The short hydrogen bond in molecular materials: neutron diffraction and complementary studies

3. Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations