Thermal expansion and dimensionality of a hydrogen bond network: a case study on dimorphic oxalic acid

CrystEngComm ◽  
2020 ◽  
Vol 22 (45) ◽  
pp. 7896-7902
Author(s):  
Suman Bhattacharya
Keyword(s):  
Hydrogen Bond ◽  
Thermal Expansion ◽  
Oxalic Acid ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Hydrogen Bond Network ◽  
Bond Network

Between 156 K–298 K the  oxalic acid polymorphs, α-C2 and β-C2 exhibit comparable volumetric thermal expansions which are correlated to the respective crystal packing and intermolecular interactions in the two forms.

The Temperature-Dependent Thermal Expansion of 2,6-Diamino-3,5-dinitropyrazine-1-oxide Effected by Hydrogen Bond Network Relaxation

2015 ◽  
Vol 34 (2) ◽  
pp. 170-182 ◽  
Author(s):  
Jingyou Li ◽  
Haobin Zhang ◽  
Maoping Wen ◽  
Jinjiang Xu ◽  
Xiaofeng Liu ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Thermal Expansion ◽  
Hydrogen Bond Network ◽  
Temperature Dependent ◽  
Bond Network

Thermal expansion of deuterated monoclinic natrojarosite; a combined neutron–synchrotron powder diffraction study

2017 ◽  
Vol 50 (2) ◽  
pp. 340-348
Author(s):  
Helen E. A. Brand ◽  
Nicola V. Y. Scarlett ◽  
Kevin S. Knight
Keyword(s):  
Hydrogen Bond ◽  
Thermal Expansion ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Unit Cell Volume ◽  
Ambient Pressure ◽  
Hydrogen Bond Network ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
Bond Network

A combination of time-of-flight neutron diffraction and synchrotron X-ray powder diffraction has been used to investigate the thermal expansion of a synthetic deuterated natrojarosite from 80 to 440 K under ambient-pressure conditions. The variation in unit-cell volume for monoclinic jarosite over this temperature range can be well represented by an Einstein expression of the form V = 515.308 (5) + 8.5 (4)/{exp[319 (4)/T] − 1}. Analysis of the behaviour of the polyhedra and hydrogen-bond network suggests that the strength of the hydrogen bonds connected to the sulfate tetrahedra is instrumental in determining the expansion of the structure, which manifests primarily in the c-axis direction.

Disentangling steric and electronic factors in monomeric bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-κ2N,O)copper(II)

2014 ◽  
Vol 70 (7) ◽  
pp. 659-661 ◽  
Author(s):  
Piotr Zabierowski ◽  
Janusz Szklarzewicz ◽  
Wojciech Nitek
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Substituent Effects ◽  
Two Dimensional ◽  
Hydrogen Bond Network ◽  
Intermolecular Hydrogen Bonds ◽  
Square Planar ◽  
Bond Network ◽  
Hydroxyethyl Group

The title compound, [Cu(C9H8BrClNO2)2], is a square-planar complex. The potentially tridentate dibasic 2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolate ligand coordinates in atrans-bis fashion to the CuIIcentreviathe imine N and phenolate O atoms. The CuIIatom lies on the centre of inversion of the molecule. The potentially coordinating hydroxyethyl group remains protonated and uncoordinated, taking part in intermolecular hydrogen bonds with vicinal groups, leading to the formation of a two-dimensional hydrogen-bond network with sheets parallel to the (10\overline{1}) plane. Substituent effects on the crystal packing and coordination modes of the ligand are discussed.

scholarly journals Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7186-7192
Author(s):  
Andre P. Frade ◽  
Patrick McCabe ◽  
Richard I. Cooper
Keyword(s):  
Machine Learning ◽  
Hydrogen Bond ◽  
Prediction Model ◽  
Hydrogen Bond Network ◽  
Learning Models ◽  
Network Prediction ◽  
Bond Network ◽  
Machine Learning Models

The value of a hydrogen bond network prediction model was improved using a tool to increase prediction trust. Its accuracy could be improved up to 73% or 89% with the compromise that only 34% and 8% of the test examples could be predicted.

Halides of Macrocyclic Silver(II) Complexes: Crystal Structures with Hydrogen Bond Network and Reaction Kinetics of the Decomposition

2021 ◽  
pp. 120431
Author(s):  
Akinori Honda ◽  
Shunta Kakihara ◽  
Shuhei Ichimura ◽  
Kazuaki Tomono ◽  
Mina Matsushita ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Reaction Kinetics ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Kinetics Of

scholarly journals Hydrogen‐Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes

2021 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Teng-Shuo Zhang ◽  
Qiu Fang ◽  
Wei-Hai Fang ◽  
Leticia González ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network

Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (S,S)-N,N′-monothiooxalyldileucine methyl ester and its dithio analogue

2004 ◽  
Vol 60 (1) ◽  
pp. 90-96 ◽  
Author(s):  
Biserka Kojić-Prodić ◽  
Berislav Perić ◽  
Zoran Štefanić ◽  
Anton Meden ◽  
Janja Makarević ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Methyl Ester ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Bond Network ◽  
Bonding Systems

To compare the structural properties of oxalamide and thiooxalamide groups in the formation of hydrogen bonds suitable for supramolecular assemblies a series of retropeptides was studied. Some of them, having oxalamide bridges, are gelators of organic solvents and water. However, retropeptides with oxygen replaced by the sp 2 sulfur have not exhibited such properties. The crystal structures of the two title compounds are homostructural, i.e. they have similar packing arrangements. The monothio compound crystallizes in the orthorhombic space group P212121 with two molecules in the asymmetric unit arranged in a hydrogen-bond network with an approximate 41 axis along the crystallographic b axis. However, the dithio and dioxo analogues crystallize in the tetragonal space group P41 with similar packing patterns and hydrogen-bonding systems arranged in agreement with a crystallographic 41 axis. Thus, these two analogues are isostructural having closely related hydrogen-bonding patterns in spite of the different size and polarity of oxygen and sulfur which serve as the proton acceptors.

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