A case of oxoanion recognition based on combined cationic and neutral C–H hydrogen bond interactions

2015 ◽  
Vol 13 (5) ◽  
pp. 1339-1346 ◽  
Author(s):  
Fabiola Zapata ◽  
Paula Sabater ◽  
Antonio Caballero ◽  
Pedro Molina
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bond Interactions

A bidentate bis-(benzimidazolium) receptor containing pyrene as fluorescent signaling units recognizes sulphate and hydrogenpyrophosphate in a competitive water–DMSO medium through combinations of cationic and neutral C–H hydrogen bonding.

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.

Vibrational spectra, hydrogen bonding interactions and chemical reactivity analysis of nicotinamide–citric acid cocrystals by an experimental and theoretical approach

2019 ◽  
Vol 43 (40) ◽  
pp. 15956-15967 ◽  
Author(s):  
Priya Verma ◽  
Anubha Srivastava ◽  
Anuradha Shukla ◽  
Poonam Tandon ◽  
Manishkumar R. Shimpi
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Citric Acid ◽  
Physicochemical Properties ◽  
Vibrational Spectra ◽  
Theoretical Approach ◽  
Chemical Reactivity ◽  
Hydrogen Bond Interactions ◽  
Hydrogen Bonding Interactions

The hydrogen bond interactions in the cocrystal lead to spatial arrangements enhancing the physicochemical properties.

Molecular electrostatic potential dependent selectivity of hydrogen bonding

2015 ◽  
Vol 39 (2) ◽  
pp. 822-828 ◽  
Author(s):  
Christer B. Aakeröy ◽  
Tharanga K. Wijethunga ◽  
John Desper
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Hydrogen Bond Interactions

A molecular electrostatic potential based approach for anticipating the outcome of hydrogen-bond interactions in a competitive scenario is described.

Halogen-bond and hydrogen-bond interactions between three benzene derivatives and dimethyl sulphoxide

2014 ◽  
Vol 16 (15) ◽  
pp. 6946-6956 ◽  
Author(s):  
Yan-Zhen Zheng ◽  
Nan-Nan Wang ◽  
Yu Zhou ◽  
Zhi-Wu Yu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Methods ◽  
Halogen Bond ◽  
Dimethyl Sulphoxide ◽  
Benzene Derivatives ◽  
Hydrogen Bond Interactions ◽  
Hydrogen Bonding Interactions

We examine and compare the halogen- and hydrogen-bonding interactions between benzene derivatives and DMSO by experimental and computational methods.

scholarly journals (5E)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one

2014 ◽  
Vol 70 (6) ◽  
pp. o629-o630 ◽  
Author(s):  
Alex Fabiani Claro Flores ◽  
Darlene Correia Flores ◽  
Juliano Rosa de Menezes Vicenti ◽  
Lucas Pizzuti ◽  
Patrick Teixeira Campos
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Phenyl Ring ◽  
Pyrrolidine Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Molecular Arrangement ◽  
Hydrogen Bonding Interactions ◽  
Centrosymmetric Dimers

In the crystal structure of the title compound, C14H12Cl3NO2, no classical hydrogen-bonding interactions are observed. The methylene fragments of the benzyl groups participate in non-classic hydrogen-bond interactions with the carbonyl O atoms of neighboring molecules, generating co-operative centrosymmetric dimers withR55(10) ring motifs. The overall molecular arrangement in the unit cell seems to be highly influenced by secondary non-covalent weak C—Cl...π [Cl...Cg(phenyl ring) = 3.732 (2) Å] and C—O...π [O...Cg(pyrrolidine ring) = 2.985 (2) Å] contacts.

scholarly journals trans-Bis[1-(2-benzamidoethyl)-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]dichloridopalladium(II)

2012 ◽  
Vol 68 (8) ◽  
pp. m1075-m1076 ◽  
Author(s):  
Stefan Warsink ◽  
Andreas Roodt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Hydrogen Bond Interactions ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Square Planar ◽  
Chloride Ligand ◽  
Planar Environment

In the title compound, [PdCl2(C21H23N3O)2], the PdIIatom is located on an inversion centre and is coordinated in a slightly distorted square-planar environment by the chloride andN-heterocyclic carbene (NHC) ligands in mutualtranspositions. There are several hydrogen-bonding interactions, the most significant of which is a hydrogen bond between the amide moiety of the NHC and the chloride ligand. These hydrogen-bond interactions form a three-dimensional network.

scholarly journals Crystal structure of the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate

2016 ◽  
Vol 72 (7) ◽  
pp. 1013-1016
Author(s):  
Tamara Đorđević ◽  
Sabrina Gerger ◽  
Ljiljana Karanović
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Site Symmetry ◽  
Side Chains ◽  
Positional Disorder ◽  
Hydrogen Bond Interactions ◽  
Alkyl Groups ◽  
Imidazolium Ring ◽  
Complex Anions

Both unique Cd atoms in the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate, (C6H11N2)2[CdBr4], occupy special positions (site symmetry -4). The crystal structure consists of isolated tetrahedral [CdBr4]2−anions which are surrounded by 1-ethyl-3-methylimidazolium cations. The methyl and ethyl side chains of the cations show positional disorder in a 0.590 (11):0.410 (11) ratio. In the crystal, (C6H11N2)+cations display three weak C—H...Br hydrogen-bond interactions through the imidazolium ring H atoms with the Br−ligands of the surrounding complex anions. The alkyl groups of the side chains are not involved in hydrogen bonding.

The double H-atom acceptability of the P=O group in newXP(O)(NHCH2C6H4-2-Cl)2phosphoramidates [X= C6H5O– and CF3C(O)NH–]: a database analysis of compounds having a P(O)(NHR) group

2012 ◽  
Vol 68 (2) ◽  
pp. o51-o56 ◽  
Author(s):  
Mehrdad Pourayoubi ◽  
Marek Nečas ◽  
Monireh Negari
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Linear Arrangement ◽  
Factors Affecting ◽  
Hydrogen Bond Interactions ◽  
Phosphoric Triamide ◽  
Phosphoryl Groups ◽  
Almost All

In the hydrogen-bond patterns of phenyl bis(2-chlorobenzylamido)phosphinate, C20H19Cl2N2O2P, (I), andN,N′-bis(2-chlorobenzyl)-N′′-(2,2,2-trifluoroacetyl)phosphoric triamide, C16H15Cl2F3N3O2P, (II), the O atoms of the related phosphoryl groups act as double H-atom acceptors, so that the P=O...(H—N)2hydrogen bond in (I) and the P=O...(H—Namide)2and C=O...H—NC(O)NHP(O)hydrogen bonds in (II) are responsible for the aggregation of the molecules in the crystal packing. The presence of a double H-atom acceptor centre is a result of the involvement of a greater number of H-atom donor sites with a smaller number of H-atom acceptor sites in the hydrogen-bonding interactions. This article also reviews structures having a P(O)NH group, with the aim of finding similar three-centre hydrogen bonds in the packing of phosphoramidate compounds. This analysis shows that the factors affecting the preference of the above-mentioned O atom to act as a double H-atom acceptor are: (i) a higher number of H-atom donor sites relative to H-atom acceptor centres in molecules with P(=O)(NH)3, (N)P(=O)(NH)2, C(=O)NHP(=O)(NH)2and (NH)2P(=O)OP(=O)(NH)2groups, and (ii) the remarkable H-atom acceptability of this atom relative to the other acceptor centre(s) in molecules containing an OP(=O)(NH)2group, with the explanation that the N atom bound to the P atom in almost all of the structures found does not take part in hydrogen bonding as an acceptor. Moreover, the differences in the H-atom acceptability of the phosphoryl O atom relative to the O atom of the alkoxy or phenoxy groups in amidophosphoric acid esters may be illustrated by considering the molecular packing of compounds having (O)2P(=O)(NH) and (O)P(=O)(NH)(N)groups, in which the unique N—H unit in the above-mentioned molecules almost always selects the phosphoryl O atom as a partner in forming hydrogen-bond interactions. The P atoms in (I) and (II) are in tetrahedral coordination environments, and the phosphoryl and carbonyl groups in (II) areantiwith respect to each other (the P and C groups are separated by one N atom). In the crystal structures of (I) and (II), adjacent molecules are linkedviathe above-mentioned hydrogen bonds into a linear arrangement parallel to [100] in both cases, in (I) by formingR22(8) rings and in (II) through a combination ofR22(10) andR21(6) rings.

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