Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters

2018 ◽  
Vol 20 (39) ◽  
pp. 25482-25494 ◽  
Author(s):  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Asuka Fujii ◽  
Jer-Lai Kuo
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Temperature Dependence ◽  
Structure Formation ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Bond Network ◽  
Dft Simulations ◽  
Branched Chain

Temperature dependence of hydrogen bond network structures of protonated bulky alcohol clusters is explored by IR spectroscopy and DFT simulations.

Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging

2015 ◽  
Vol 17 (34) ◽  
pp. 22042-22053 ◽  
Author(s):  
Ying-Cheng Li ◽  
Toru Hamashima ◽  
Ryoko Yamazaki ◽  
Tomohiro Kobayashi ◽  
Yuta Suzuki ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Temperature Dependence ◽  
Inert Gas ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dft Simulations ◽  
Hydrogen Bonded

Temperature dependence of hydrogen bond network structures of protonated methanol clusters is explored by IR spectroscopy and DFT simulations.

scholarly journals Temperature dependence of the hydrogen bond network in trimethylamine N-oxide and guanidine hydrochloride–water solutions

2017 ◽  
Vol 19 (41) ◽  
pp. 28470-28475 ◽  
Author(s):  
Felix Lehmkühler ◽  
Yury Forov ◽  
Mirko Elbers ◽  
Ingo Steinke ◽  
Christoph J. Sahle ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Temperature Dependence ◽  
Compton Scattering ◽  
Guanidine Hydrochloride ◽  
Hydrogen Bond Network ◽  
X Ray ◽  
Water Solutions ◽  
Scattering Study ◽  
Bond Network

We present an X-ray Compton scattering study on aqueous trimethylamine N-oxide (TMAO) and guanidine hydrochloride solutions (GdnHCl) as a function of temperature.

scholarly journals Docking of Platinum Compounds on Cube Rhombellane Functionalized Homeomorphs

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 749
Author(s):  
Beata Szefler ◽  
Przemysław Czeleń
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Binding Affinity ◽  
Fullerene C60 ◽  
C60 Fullerene ◽  
Binding Affinities ◽  
Hydrogen Bond Network ◽  
Platinum Compounds ◽  
Anti Cancer ◽  
Bond Network

Platinum compounds are anti-cancer drugs and can bind to canonical purine bases, mainly guanine, found within double helical DNA. Platinum compounds can be transferred directly to pathologically altered sites in a specific and site-oriented manner by nanocarriers as potential nanocarriers for carboplatin. Two types of nanostructures were used as potential nanocarriers for carboplatin, the first were functionalized C60 fullerene molecules and the second were rhombellanes. The analyzed nanostructures show considerable symmetry, which affects the affinity of the studied nanocarriers and ligands. Thus symmetry of nanostructures affects the distribution of binding groups on their surface. After the docking procedure, analysis of structural properties revealed many interesting features. In all described cases, binding affinities of complexes of platinum compounds with functionalized fullerene C60 are higher compared with affinities of complexes of platinum compounds with rhombellane structures. All platinum compounds easily create complexes with functionalized fullerene C60, CID_16156307, and at the same time show the highest binding affinity. The binding affinities of lobaplatin and heptaplatin are higher compared with oxaliplatin and nedaplatin. The high value of binding affinity and equilibrium constant K is correlated with creation of strong and medium hydrogen bonds or is correlated with forming a hydrogen bond network. The performed investigations enabled finding nanocarriers for lobaplatin, heptaplatin, oxaliplatin and nedaplatin molecules.

New representatives of solid acid conductors: CsmHn((HSO4),(H2PO4))m+n

2014 ◽  
Vol 70 (a1) ◽  
pp. C65-C65 ◽  
Author(s):  
Irina Makarova ◽  
Vadim Grebenev ◽  
Elena Dmitricheva ◽  
Vladimir Komornikov
Keyword(s):  
Hydrogen Bond ◽  
Phase Transitions ◽  
High Temperature ◽  
Hydrogen Bonds ◽  
Functional Materials ◽  
Proton Conductors ◽  
Hydrogen Bond Network ◽  
Outward Diffusion ◽  
Bond Network ◽  
Superprotonic Phase

Crystals - superprotonics are extensively studied with the goal of elucidating the influence of the hydrogen subsystem on the physicochemical properties and designing new functional materials. As opposed to other hydrogen-containing compounds, phase transitions in these crystals are accompanied by a hydrogen-bond network rearrangement, resulting in radical changes of their properties, in particular, in the appearance of proton conductivity about 10–1 Ω–1 cm–1. These crystals are unique in the class of proton conductors, since the superprotonic conductivity is related to the structural features of these compounds rather than to the presence of doping additives. The occurrence of high superprotonic conductivity in the Me3H(XO4)2 (Me = K, Rb, Cs, NH4; X = S, Se, P, As) crystals is associated with the formation of a qualitatively new and dynamically disordered hydrogen-bond system [1]. In K9H7(SO4)8·N2O crystals, the only known representative of the Me9H7(XO4)8·xN2O family, the occurrence of high conductivity is associated with the outward diffusion of water molecules, the hydrogen-bond network rearrangement, and the formation of channels for the possible motion of K+ ions [2]. The hydrogen-bond rearrangement and the hindered back diffusion of water to the crystal bulk stabilize the high-temperature crystal structure and ensure its supercooling to low temperatures. The new crystals of Cs3(HSO4)2(H2PO4), Cs4(HSO4)3(H2PO4) and Cs6H(HSO4)3(H2PO4)4 were grown up in the CsHSO4–CsH2PO4-H2O system - enough big, with good optic quality [3]. The thermal and optical properties of crystals as well as their conductivity have been investigated in the temperature range 295 – 445 K. It was observed superprotonic phase transitions at 409, 411 and 365 K correspondingly. The distinction in the properties of Cs3(HSO4)2(H2PO4) and Cs4(HSO4)3(H2PO4) (sp. gr. C2/c at 295 K) is related to differences in nets of hydrogen bonds formed between different-occupied XO4 tetrahedra. Cs6H(HSO4)3(H2PO4)4 srystals (sp. gr. I-43d at 295 K) have the net of hydrogen bonds which is completely different. After cooling the high-temperature superprotonic phase preserves long enough without essential decrease in conductivity. This study was supported by the Russian Foundation for Basic Research (projects 13-03-12216 and 13-02-92693).

scholarly journals Crystal structure of (±)-[trans-cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate

2016 ◽  
Vol 72 (4) ◽  
pp. 559-562
Author(s):  
Aurora Rodríguez Álvarez ◽  
Hugo Tlahuext ◽  
Jean-Michel Grévy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Chair Conformation ◽  
Chain Structure ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
A Chain

The cation of the title solvated salt, C42H42N2P22+·2Br−·2CH2Cl2, lies on a crystallographic twofold rotation axis. The 1,2-diaminocyclohexane fragment has a chair conformation with two N atoms in atransoidconformation [N—C—C—N = 163.4 (2)°]. In the crystal, the cations are linked to the anions by N—H...Br and C—H...Br hydrogen bonds, forming a chain structure along thecaxis. The dichloromethane molecule takes part in the hydrogen-bond network through C—H...π and C—H...Br interactions.

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 Bis(2,2′-bipyridyl-κ2 N,N′)dichloridorhodium(III) perchlorate

2012 ◽  
Vol 68 (6) ◽  
pp. m713-m714 ◽  
Author(s):  
Alla Dikhtiarenko ◽  
Laura Torre-Fernández ◽  
Santiago García-Granda ◽  
José R. García ◽  
José Gimeno
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Cationic Complex ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Factor Ratio ◽  
Bond Network ◽  
Cl Atoms

The asymmetric unit of the title compound, [RhCl2(C10H8N2)2]ClO4, consists of one unit of the cationic complex [RhCl2(bipy)2]+ and one uncoordinated perchlorate anion. The RhIII atom is coordinated by four N atoms from two bipyridyl ligands and two Cl atoms, forming a distorted octahedral environment. The Cl ligands are cis. Two intramolecular C—H...Cl hydrogen bonds occur in the cationic complex . In the crystal, molecules are linked together by a hydrogen-bond network involving the H atoms of bipyridyl rings and perchlorate anions. An O atom of the perchlorate anion is disordered over two sites, with an occupancy-factor ratio of 0.78 (3):0.22 (3).

Hydrogen bond network structures of protonated short-chain alcohol clusters

2018 ◽  
Vol 20 (22) ◽  
pp. 14971-14991 ◽  
Author(s):  
Asuka Fujii ◽  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Takuto Shimamori ◽  
Ying-Cheng Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Short Chain ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Hydrogen Bond Networks ◽  
Physical Essence ◽  
Short Chain Alcohol ◽  
Bond Network

Protonated alcohol clusters enable extraction of the physical essence of the nature of hydrogen bond networks.

scholarly journals Crystal structure of (Z)-2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide

2015 ◽  
Vol 71 (6) ◽  
pp. o383-o384
Author(s):  
Viviane C. D. Bittencourt ◽  
Vitor Y. G. Almeida ◽  
Davi F. Back ◽  
Vanessa C. Gervini ◽  
Adriano Bof de Oliveira
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Maximum Deviation ◽  
Two Dimensional ◽  
Hydrogen Bond Network ◽  
Compound C ◽  
The Mean ◽  
Bond Network

In the title compound, C9H7FN4OS, the molecules are almost planar, with an r.m.s. deviation of 0.047 (3) Å from the mean plane defined by the non-H atoms and a maximum deviation of 0.123 (2) Å for the amine N atom. The torsion angle for the N—N—C—S unit is 176.57 (19)°. In the crystal, molecules are linked into inversion dimersviapairs of N—H...F hydrogen bonds and, additionally, through N—H...O and N—H...S hydrogen bonds, building a two-dimensional hydrogen-bond network parallel to the (103) plane. An intramolecular N—H...O interaction is also observed.

Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate

2012 ◽  
Vol 68 (2) ◽  
pp. o71-o75 ◽  
Author(s):  
Jan Fábry ◽  
Michaela Fridrichová ◽  
Michal Dušek ◽  
Karla Fejfarová ◽  
Radmila Krupková
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Hydrogen Bond Networks ◽  
Bond Network ◽  
Graph Set

Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate, 2C2H7N4O+·FO3P2−·2H2O, are presented. Polymorph (I), crystallizing in the space groupPnma, is slightly less densely packed than polymorph (II), which crystallizes inPbca. In (I), the fluorophosphonate anion is situated on a crystallographic mirror plane and the O atom of the water molecule is disordered over two positions, in contrast with its H atoms. The hydrogen-bond patterns in both polymorphs share similar features. There are O—H...O and N—H...O hydrogen bonds in both structures. The water molecules donate their H atoms to the O atoms of the fluorophosphonates exclusively. The water molecules and the fluorophosphonates participate in the formation ofR44(10) graph-set motifs. These motifs extend along theaaxis in each structure. The water molecules are also acceptors of either one [in (I) and (II)] or two [in (II)] N—H...O hydrogen bonds. The water molecules are significant building elements in the formation of a three-dimensional hydrogen-bond network in both structures. Despite these similarities, there are substantial differences between the hydrogen-bond networks of (I) and (II). The N—H...O and O—H...O hydrogen bonds in (I) are stronger and weaker, respectively, than those in (II). Moreover, in (I), the shortest N—H...O hydrogen bonds are shorter than the shortest O—H...O hydrogen bonds, which is an unusual feature. The properties of the hydrogen-bond network in (II) can be related to an unusually long P—O bond length for an unhydrogenated fluorophosphonate anion that is present in this structure. In both structures, the N—H...F interactions are far weaker than the N—H...O hydrogen bonds. It follows from the structure analysis that (II) seems to be thermodynamically more stable than (I).

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