DFT calculations of 14N, 17O, and 2H NQR parameters: Investigation of hydrogen bond interactions in sulfapyridine crystalline structure

2009 ◽  
Vol 83 (13) ◽  
pp. 2270-2277 ◽  
Author(s):  
A. G. Nozad ◽  
S. Meftah ◽  
M. H. Ghasemi ◽  
M. Aghazadeh
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Crystalline Structure ◽  
Hydrogen Bond Interactions ◽  
Nqr Parameters

A systematic study on hydrogen bond interactions in sulfabenzamide: DFT calculations of the N-14, O-17, and H-2 NQR parameters

2009 ◽  
Vol 139 (2-3) ◽  
pp. 116-122 ◽  
Author(s):  
Ahmad G. Nozad ◽  
Hamidreza Najafi ◽  
Sakineh Meftah ◽  
Mustafa Aghazadeh
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Systematic Study ◽  
Hydrogen Bond Interactions ◽  
Nqr Parameters

scholarly journals Bis[2-(2-hydroxymethyl)pyridine-κ2N,O](pivalato-κO)copper(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1055-m1055 ◽  
Author(s):  
M. Mobin Shaikh ◽  
Veenu Mishra ◽  
Priti Ram ◽  
Anil Birla
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Distorted Octahedral Geometry ◽  
Pyridine Ligands ◽  
Hydrogen Bond Interactions ◽  
Distorted Octahedral

The structure of the centrosymmetric title complex, [Cu(C5H9O2)2(C6H7NO)2], has the CuIIatom on a centre of inversion. The CuIIatom is six-coordinate with a distorted octahedral geometry, defined by the N and O atoms of the chelating 2-(2-hydroxymethyl)pyridine ligands and two carboxylate O atoms from two monodentate pivalate ions. The crystal packing is stabilized by intermolecular C—H...O and intramolecular O—H...O hydrogen-bond interactions.

Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid–N′-(propan-2-ylidene)nicotinohydrazide (1/1)

2012 ◽  
Vol 68 (9) ◽  
pp. o335-o337 ◽  
Author(s):  
Saul H. Lapidus ◽  
Andreas Lemmerer ◽  
Joel Bernstein ◽  
Peter W. Stephens
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Powder Diffraction ◽  
Supramolecular Assembly ◽  
Covalent Bond ◽  
Analytical Tool ◽  
Powder Diffraction Data ◽  
Dihydroxybenzoic Acid ◽  
Bond Forming ◽  
Hydrogen Bond Interactions

A further example of using a covalent-bond-forming reaction to alter supramolecular assembly by modification of hydrogen-bonding possibilities is presented. This concept was introduced by Lemmerer, Bernstein & Kahlenberg [CrystEngComm(2011),13, 55–59]. The title structure, C9H11N3O·C7H6O4, which consists of a reacted niazid molecule,viz.N′-(propan-2-ylidene)nicotinohydrazide, and 2,4-dihydroxybenzoic acid, was solved from powder diffraction data using simulated annealing. The results further demonstrate the relevance and utility of powder diffraction as an analytical tool in the study of cocrystals and their hydrogen-bond interactions.

scholarly journals Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent

2016 ◽  
Vol 18 (27) ◽  
pp. 18145-18160 ◽  
Author(s):  
Claire R. Ashworth ◽  
Richard P. Matthews ◽  
Tom Welton ◽  
Patricia A. Hunt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Hydrogen Bond Interactions

Computational analysis indicates flexibility and diversity in the hydrogen bonding, but limited charge delocalisation, within the choline chloride–urea eutectic.

X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions

2017 ◽  
Vol 23 (9) ◽  
pp. 2103-2108 ◽  
Author(s):  
Angel Terrón ◽  
Blas Moreno-Vachiano ◽  
Antonio Bauzá ◽  
Angel García-Raso ◽  
Juan Jesús Fiol ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Double Helix ◽  
Base Pairs ◽  
X Ray ◽  
Hydrogen Bond Interactions
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