scholarly journals Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals—A Combined Experimental and Computational Study

2016 ◽  
Vol 16 (5) ◽  
pp. 2631-2639 ◽  
Author(s):  
Gustavo Portalone ◽  
Jani O. Moilanen ◽  
Heikki M. Tuononen ◽  
Kari Rissanen
Keyword(s):  
Hydrogen Bonds ◽  
Computational Study ◽  
Halogen Bonds ◽  
Weak Hydrogen Bonds

Role of weak hydrogen bonds in the crystal structures of phenazine, 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes

2000 ◽  
Vol 24 (3) ◽  
pp. 143-147 ◽  
Author(s):  
Venkat R. Thalladi ◽  
Tanja Smolka ◽  
Annette Gehrke ◽  
Roland Boese ◽  
Reiner Sustmann
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Molecular Complexes ◽  
Weak Hydrogen Bonds

A computational study of the role of hydrogen bonds in SN1 and E1 reactions

2004 ◽  
Vol 25 (4) ◽  
pp. 598-608 ◽  
Author(s):  
Shinichi Yamabe ◽  
Noriko Tsuchida
Keyword(s):  
Hydrogen Bonds ◽  
Computational Study

The role of weak hydrogen-bonds on the formation of short-lived molecular associations

2007 ◽  
Vol 66 (3) ◽  
pp. 739-744
Author(s):  
Ali F. Al-Shawabkeh ◽  
Haitham A. Al-Wahab ◽  
Yousif A. Shahab
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Associations ◽  
Weak Hydrogen Bonds

scholarly journals Role of Halogen Substituents on Halogen Bonding in 4,5-DiBromohexahydro-3a,6-Epoxyisoindol-1(4H)-ones

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 112
Author(s):  
Atash V. Gurbanov ◽  
Dmitriy F. Mertsalov ◽  
Fedor I. Zubkov ◽  
Maryana A. Nadirova ◽  
Eugeniya V. Nikitina ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Halogen Bonds ◽  
Intermolecular Hydrogen Bonds ◽  
3D Structures ◽  
Supramolecular Architectures

A series of 4,5-dibromo-2-(4-substituted phenyl)hexahydro-3a,6-epoxyisoindol-1(4H)-ones were synthesized by reaction of the corresponding 2-(4-substituted phenyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-ones with [(Me2NCOMe)2H]Br3 in dry chloroform under reflux for 3−5 h. In contrast to the 4-F and 4-Cl substituents, one of the bromine atoms of the isoindole moiety behaves as a halogen bond donor in the formation of intermolecular halogen bonding in the 4-H, 4-Br and 4-I analogues. Not only intermolecular hydrogen bonds, but also Ha⋯Ha and Ha⋯π types of halogen bonds in the 4-H, 4-Br, and 4-I compounds, contribute to the formation of supramolecular architectures leading to 2D or 3D structures.

The role of weak hydrogen bonds in chiral recognition

2011 ◽  
Vol 13 (40) ◽  
pp. 17916 ◽  
Author(s):  
Debora Scuderi ◽  
Katia Le Barbu-Debus ◽  
A. Zehnacker
Keyword(s):  
Hydrogen Bonds ◽  
Chiral Recognition ◽  
Weak Hydrogen Bonds

Polysulfonylamine, CXLIII [1], Rolle schwacher Wasserstoffbrücken (C - H···O) in den Kristallstrukturen von 2,6-Dimethylpyridinium-, 1-Hydroxypyridinium- und Imidazolium-dimesylamid / Polysulfonylamines, CXLIII [1], Role of Weak Hydrogen Bonds (C - H···O) in the Crystal Structures of 2,6-Dimethylpyridinium , 1-Hydroxypyridinium and Imidazolium Dimesylamide

2001 ◽  
Vol 56 (10) ◽  
pp. 1052-1062 ◽  
Author(s):  
Oliver Moers ◽  
Karna Wijaya ◽  
Thomas Hamann ◽  
Armand Blaschette ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Strong Hydrogen Bond ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Onium Salts ◽  
Weak Hydrogen Bonds ◽  
Normalized Parameters ◽  
Imidazolium Ion

In order to study hydrogen bonding networks in ionic crystals, low-temperature X-ray structures were determined for three onium salts of general formula BH+(MeSO2)2N- , where BH+ is 2,6-dimethylpyridinium (1; monoclinic, space group P21/c, Z′ = 1), 1-hydroxypyridinium (2; triclinic, P1̅, Z′ = 1), or imidazolium (3; monoclinic, Cc, Z′ = 1). The asymmetric units consist of cation-anion pairs assembled in 1 and 3 by ordinary N+ - H···N hydrogen bonds, in 2 by a very short N+ - O - H···N- bond belonging to the class (+/-)CAHB [H···O 148(3), O···N 253.5(2) pm, O - H···N 175(3)°]. The second N -H donor of the imidazolium ion is involved in a nearly symmetric N - H (···O)2 three-centre bond to two different anions. In the pyridine derivatives, the (MeSO2 )2N- ions are associated via short C(sp3) - H···O contacts to form a three-dimensional framework of corrugated and cross-linked layers (1) or an assembly of discrete corrugated layers (2). As a common feature, these anion substructures are pervaded by hexagonal channels parallel to x, each one accommodating two stacks of cations that are linked to the channel walls by the unique strong hydrogen bond and a set of short Car - H···O contacts; moreover, cations drawn from adjacent stacks in structure 2 create inversion-symmetric dimers based upon a short Car - H···O(H) - N interaction. In contrast, the structure of 3 displays planar anion layers assembled by short C(sp3 ) - H···O contacts, intercalating the cations with their ring planes perpendicular to the layer planes and binding them by means of the strong hydrogen bonds and three Car -H···O interactions. All C - H···O taken into consideration have normalized parameters d( H···O) ≤ 267 pm and θ(C - H···O) ≥ 121°.

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