The impact of single and double hydrogen bonds on crystallization and melting regimes of Ajwa and Barni lipids

2012 ◽  
Vol 48 (2) ◽  
pp. 657-666 ◽  
Author(s):  
Hanaa Ahmed Galeb ◽  
Jumat Salimon ◽  
Eltayeb E.M.Eid ◽  
Nor Elhouda Nacer ◽  
Nazamid Saari ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
The Impact ◽  
Double Hydrogen

scholarly journals Cooperation/Competition between Halogen Bonds and Hydrogen Bonds in Complexes of 2,6-Diaminopyridines and X-CY3 (X = Cl, Br; Y = H, F)

Symmetry ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 766
Author(s):  
Barbara Bankiewicz ◽  
Marcin Palusiak
Keyword(s):  
Complex Formation ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Electrostatic Interactions ◽  
Dipole Moments ◽  
Main Role ◽  
Halogen Bonds ◽  
Topological Parameters ◽  
Leading Role ◽  
The Impact

The DFT calculations have been performed on a series of two-element complexes formed by substituted 2,6-diaminopyridine (R−PDA) and pyridine (R−Pyr) with X−CY3 molecules (where X = Cl, Br and Y = H, F). The primary aim of this study was to examine the intermolecular hydrogen and halogen bonds in the condition of their mutual coexistence. Symmetry/antisymmetry of the interrelation between three individual interactions is addressed. It appears that halogen bonds play the main role in the stabilization of the structures of the selected systems. However, the occurrence of one or two hydrogen bonds was associated with the favourable geometry of the complexes. Moreover, the impact of different substituent groups attached in the para position to the aromatic ring of the 2,6-diaminopyridine and pyridine on the character of the intermolecular hydrogen and halogen bonds was examined. The results indicate that the presence of electron-donating substituents strengthens the bonds. In turn, the presence of electron-withdrawing substituents reduces the strength of halogen bonds. Additionally, when hydrogen and halogen bonds lose their leading role in the complex formation, the nonspecific electrostatic interactions between dipole moments take their place. Analysis was based on geometric, energetic, and topological parameters of the studied systems.

Supramolecular Liquid-Crystalline Side-Chain Polymers Built through a Molecular Recognition Process by Double Hydrogen Bonds

1995 ◽  
Vol 28 (26) ◽  
pp. 8875-8876 ◽  
Author(s):  
Takashi Kato ◽  
Masahisa Nakano ◽  
Tomonori Moteki ◽  
Toshiyuki Uryu ◽  
Seiji Ujiie
Keyword(s):  
Molecular Recognition ◽  
Hydrogen Bonds ◽  
Liquid Crystalline ◽  
Side Chain ◽  
Recognition Process ◽  
Double Hydrogen

scholarly journals Novel Polymorphisms and Genetic Characteristics of the Prion Protein Gene (PRNP) in Dogs—A Resistant Animal of Prion Disease

2020 ◽  
Vol 21 (11) ◽  
pp. 4160 ◽  
Author(s):  
Dong-Ju Kim ◽  
Yong-Chan Kim ◽  
An-Dang Kim ◽  
Byung-Hoon Jeong
Keyword(s):  
Hydrogen Bonds ◽  
Prion Protein ◽  
Protein Gene ◽  
Direct Sequencing ◽  
Transmissible Spongiform Encephalopathies ◽  
Prion Protein Gene ◽  
Genetic Characteristics ◽  
Aggregation Propensity ◽  
Wide Range ◽  
The Impact

Transmissible spongiform encephalopathies (TSEs) have been reported in a wide range of species. However, TSE infection in natural cases has never been reported in dogs. Previous studies have reported that polymorphisms of the prion protein gene (PRNP) have a direct impact on the susceptibility of TSE. However, studies on polymorphisms of the canine PRNP gene are very rare in dogs. We examined the genotype, allele, and haplotype frequencies of canine PRNP in 204 dogs using direct sequencing and analyzed linkage disequilibrium (LD) using Haploview version 4.2. In addition, to evaluate the impact of nonsynonymous polymorphisms on the function of prion protein (PrP), we carried out in silico analysis using PolyPhen-2, PROVEAN, and PANTHER. Furthermore, we analyzed the structure of PrP and hydrogen bonds according to alleles of nonsynonymous single nucleotide polymorphisms (SNPs) using the Swiss-Pdb Viewer program. Finally, we predicted the impact of the polymorphisms on the aggregation propensity of dog PrP using AMYCO. We identified a total of eight polymorphisms, including five novel SNPs and one insertion/deletion polymorphism, and found strong LDs and six major haplotypes among eight polymorphisms. In addition, we identified significantly different distribution of haplotypes among eight dog breeds, however, the kinds of identified polymorphisms were different among each dog breed. We predicted that p.64_71del HGGGWGQP, Asp182Gly, and Asp182Glu polymorphisms can impact the function and/or structure of dog PrP. Furthermore, the number of hydrogen bonds of dog PrP with the Glu182 and Gly182 alleles were predicted to be less than those with the Asp182 allele. Finally, Asp163Glu and Asp182Gly showed more aggregation propensity than wild-type dog PrP. These results suggest that nonsynonymous SNPs, Asp182Glu and Asp182Gly, can influence the stability of dog PrP and confer the possibility of TSE infection in dogs.

Substituent position effect on the crystal structures of N-phenyl-2-phthalimidoethanesulfonamide derivatives

2018 ◽  
Vol 74 (1) ◽  
pp. 31-36
Author(s):  
Resul Sevinçek ◽  
Duygu Barut Celepci ◽  
Serap Köktaş Koca ◽  
Özlem Akgül ◽  
Muittin Aygün
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Biological Activities ◽  
Position Effect ◽  
Intermolecular Hydrogen Bond ◽  
X Ray ◽  
Space Groups ◽  
X Ray Crystallography ◽  
Hydrogen Bond Interactions ◽  
The Impact

In order to determine the impact of different substituents and their positions on intermolecular interactions and ultimately on the crystal packing, unsubstituted N-phenyl-2-phthalimidoethanesulfonamide, C16H14N2O4S, (I), and the N-(4-nitrophenyl)-, C16H13N3O6S, (II), N-(4-methoxyphenyl)-, C16H16N3O6S, (III), and N-(2-ethylphenyl)-, as the monohydrate, C18H18N2O4S·H2O, (IV), derivatives have been characterized by single-crystal X-ray crystallography. Sulfonamides (I) and (II) have triclinic crystal systems, while (III) and (IV) are monoclinic. Although the molecules differ from each other only with respect to small substituents and their positions, they crystallized in different space groups as a result of differing intra- and intermolecular hydrogen-bond interactions. The structures of (I), (II) and (III) are stabilized by intermolecular N—H...O and C—H...O hydrogen bonds, while that of (IV) is stabilized by intermolecular O—H...O and C—H...O hydrogen bonds. All four structures are of interest with respect to their biological activities and have been studied as part of a program to develop anticonvulsant drugs for the treatment of epilepsy.

scholarly journals A gold isocyanide complex with a pendant carboxy group: orthogonal molecular arrangements and hypsochromically shifted luminescent mechanochromism

2018 ◽  
Vol 54 (79) ◽  
pp. 11136-11139 ◽  
Author(s):  
Tomohiro Seki ◽  
Koh Kobayashi ◽  
Takaki Mashimo ◽  
Hajime Ito
Keyword(s):  
Hydrogen Bonds ◽  
Carboxy Group ◽  
Aurophilic Interactions ◽  
Double Hydrogen

The epistatic double hydrogen bonds that arise from the presence of a pendant carboxy group in a gold isocyanide complex result in strong aurophilic interactions in a magenta-emitting polymorph.

The impact on the ring related vibrational frequencies of pyridine of hydrogen bonds with haloforms – a topology perspective

2019 ◽  
Vol 21 (4) ◽  
pp. 1724-1736 ◽  
Author(s):  
Enrico Benassi ◽  
Kamila Akhmetova ◽  
Haiyan Fan
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ring Structure ◽  
Vibrational Frequencies ◽  
Bonding System ◽  
Hydrogen Bonding System ◽  
The Impact

An intermolecular ring structure is identified for the hydrogen bonding system of pyridine and haloforms.

Reverse Turn Foldamers: An Expanded β-Turn Motif Reinforced by Double Hydrogen Bonds

2020 ◽  
Vol 22 (3) ◽  
pp. 1003-1007
Author(s):  
Quan Tang ◽  
Yulong Zhong ◽  
Daniel P. Miller ◽  
Rui Liu ◽  
Eva Zurek ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Reverse Turn ◽  
Double Hydrogen

scholarly journals Bis(N′-{(E)-[(2E)-1,3-diphenylprop-2-en-1-ylidene]amino}-N-ethylcarbamimidothioato-κ2N′,S)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (7) ◽  
pp. 1001-1008 ◽  
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Tetrahedral Geometry ◽  
Π Interactions ◽  
Distorted Tetrahedral Geometry ◽  
Hirshfeld Surfaces ◽  
Phenyl Rings ◽  
The Impact ◽  
Dimeric Aggregates

The title ZnIIcomplex, [Zn(C18H18N3S)2], (I), features two independent but chemically equivalent molecules in the asymmetric unit. In each, the thiosemicarbazonate monoanion coordinates the ZnIIatomviathe thiolate-S and imine-N atoms, with the resulting N2S2donor set defining a distorted tetrahedral geometry. The five-membered ZnSCN2chelate rings adopt distinct conformations in each independent molecule,i.e.one ring is almost planar while the other is twisted about the Zn—S bond. In the crystal, the two molecules comprising the asymmetric unit are linked by amine-N—H...N(imine) and amine-N—H...S(thiolate) hydrogen bondsviaan eight-membered heterosynthon, {...HNCN...HNCS}. The dimeric aggregates are further consolidated by benzene-C—H...S(thiolate) interactions and are linked into a zigzag supramolecular chain along thecaxisviaamine-N—H...S(thiolate) hydrogen bonds. The chains are connected into a three-dimensional architectureviaphenyl-C—H...π(phenyl) and π–π interactions, the latter occurring between chelate and phenyl rings [inter-centroid separation = 3.6873 (11) Å]. The analysis of the Hirshfeld surfaces calculated for (I) emphasizes the different interactions formed by the independent molecules in the crystal and the impact of the π–π interactions between chelate and phenyl rings.

Hirshfeld surface analysis of two new phosphorothioic triamide structures

2015 ◽  
Vol 71 (9) ◽  
pp. 824-833 ◽  
Author(s):  
Amir Hossein Alamdar ◽  
Mehrdad Pourayoubi ◽  
Anahid Saneei ◽  
Michal Dušek ◽  
Monika Kučeráková ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Double Hydrogen ◽  
Negligible Contribution

Hirshfeld surfaces and two-dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namelyN,N′,N′′-tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC6H3-3,4-(CH3)2]3·0.5CH3CN or C24H30N3PS·0.5CH3CN, (I), andN,N′,N′′-tris(4-methylphenyl)phosphorothioic triamide–3-methylpiperidinium chloride (1/1), P(S)[NHC6H4(4-CH3)]3·[3-CH3-C5H9NH2]+·Cl−or C21H24N3PS·C6H14N+·Cl−, (II). The asymmetric unit of (I) consists of two independent phosphorothioic triamide molecules and one acetonitrile solvent molecule, whereas for (II), the asymmetric unit is composed of three components (molecule, cation and anion). In the structure of (I), the different components are organized into a six-molecule aggregate through N—H...S and N—H...N hydrogen bonds. The components of (II) are aggregated into a two-dimensional array through N—H...S and N—H...Cl hydrogen bonds. Moreover, interesting features of packing arise in this structure due to the presence of a double hydrogen-bond acceptor (the S atom of the phosphorothioic triamide molecule) and of a double hydrogen-bond donor (the N—H unit of the cation). For both (I) and (II), the full fingerprint plot of each component is asymmetric as a consequence of the presence of three fragments. These analyses reveal that H...H interactions [67.7 and 64.3% for the two symmetry-independent phosphorothioic triamide molecules of (I), 30.7% for the acetonitrile solvent of (I), 63.8% in the phosphorothioic triamide molecule of (II) and 62.9% in the 3-methylpiperidinium cation of (II)] outnumber the other contacts for all the components in both structures, except for the chloride anion of (II), which only receives the Cl...H contact. The phosphorothioic triamide molecules of both structures include unsaturated C atoms, thus presenting C...H/H...C interactions: 17.6 and 21% for the two symmetry-independent phosphorothioic triamide molecules in (I), and 22.7% for the phosphorothioic triamide molecule of (II). Furthermore, the N—H...S hydrogen bonds in both (I) and (II), and the N—H...Cl hydrogen bonds in (II), are the most prominent interactions, appearing as large red spots on the Hirshfeld surface maps. The N...H/H...N contacts in structure (I) are considerable, whereas for (II), they give a negligible contribution to the total interactions in the system.

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