The change of hydrogen bonding network during adsorption of multi-water molecules in lignite: Quantitative analysis based on AIM and DFT

2020 ◽  
Vol 247 ◽  
pp. 122863 ◽  
Author(s):  
Zhibin Qu ◽  
Fei Sun ◽  
Zhipeng Qie ◽  
Jihui Gao ◽  
Guangbo Zhao
2014 ◽  
Vol 70 (7) ◽  
pp. 668-671 ◽  
Author(s):  
Zhi-Hui Zhang ◽  
Jin-Long Wang ◽  
Ning Gao ◽  
Ming-Yang He

The novel title organic salt, 4C5H7N2+·C24H8O84−·8H2O, was obtained from the reaction of perylene-3,4,9,10-tetracarboxylic acid (H4ptca) with 4-aminopyridine (4-ap). The asymmetric unit contains half a perylene-3,4,9,10-tetracarboxylate (ptca4−) anion with twofold symmetry, two 4-aminopyridinium (4-Hap+) cations and four water molecules. Strong N—H...O hydrogen bonds connect each ptca4−anion with four 4-Hap+cations to form a one-dimensional linear chain along the [010] direction, decorated by additional 4-Hap+cations attached by weak N—H...O hydrogen bonds to the ptca4−anions. Intermolecular O—H...O interactions of water molecules with ptca4−and 4-Hap+ions complete the three-dimensional hydrogen-bonding network. From the viewpoint of topology, each ptca4−anion acts as a 16-connected node by hydrogen bonding to six 4-Hap+cations and ten water molecules to yield a highly connected hydrogen-bonding framework. π–π interactions between 4-Hap+cations, and between 4-Hap+cations and ptca4−anions, further stabilize the three-dimensional hydrogen-bonding network.


2016 ◽  
Vol 18 (21) ◽  
pp. 14216-14221 ◽  
Author(s):  
Weiduo Zhu ◽  
Wen-Hui Zhao ◽  
Lu Wang ◽  
Di Yin ◽  
Min Jia ◽  
...  

The tradeoff between the conditions of an ideal hydrogen bonding network can serve as a generic guidance to understand the rich phase behaviors of nanoconfined water.


2006 ◽  
Vol 62 (5) ◽  
pp. m1139-m1141 ◽  
Author(s):  
Karim Kadir ◽  
Trifa Mohammad Ahmed ◽  
Dag Noreús ◽  
Lars Eriksson

In the structure of the title compound, (NH4)8[Cu4(C2O4)8(H2O)2]·4H2O, isolated tetramers of [Cu(ox)2]2+ (ox is oxalate) are present. Each CuII ion coordinates to four O atoms in two oxalate ligands and to two more distant O atoms in a neighbouring oxalate ligand or a water molecule. An extensive hydrogen-bonding network connects the tetramers to two unique solvent water molecules and four ammonium ions.


2013 ◽  
Vol 69 (11) ◽  
pp. 1378-1382
Author(s):  
Ana María Atria ◽  
Maria Teresa Garland ◽  
Ricardo Baggio

The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3]·3H2O, consists of an NdIIIcation, three 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ligands and three aqua ligands forming the neutral complex molecule, and three solvent water molecules. The pyrimidinecarboxylate ligands act in a chelating manner,viacarboxylate and keto O atoms. The NdO9coordination polyhedron is in the form of a distorted monocapped square antiprism. The availability of numerous hydrogen-bonding donors and acceptors results in a very dense hydrogen-bonding network, the immediate effect of which is an unusually large packing index.


2007 ◽  
Vol 63 (11) ◽  
pp. o4433-o4433 ◽  
Author(s):  
Kazuma Gotoh ◽  
Rie Ishikawa ◽  
Hiroyuki Ishida

In the crystal structure of the title compound, 2C5H6N5 +·C6Cl2O4 2−·2H2O, two adeninium cations, one chloranilate dianion and two water molecules are held together by O—H...O, N—H...O, O—H...Cl and C—H...O hydrogen bonds, forming a centrosymmetric unit. The chloranilate dianion resides on an inversion centre. The anion and two cations are approximately coplanar, the dihedral angle between the planes of the adeninium cation and the chloranilate dianion being 3.25 (3)°. The crystal structure is stabilized by inter-unit N—H...N, N—H...O, N—H...Cl and O—H...N hydrogen bonds, forming a three-dimensional hydrogen-bonding network.


2002 ◽  
Vol 124 (48) ◽  
pp. 14296-14297 ◽  
Author(s):  
Ray T. Syvitski ◽  
Yiming Li ◽  
Karine Auclair ◽  
Paul R. Ortiz de Montellano ◽  
Gerd N. La Mar

Biochemistry ◽  
1998 ◽  
Vol 37 (49) ◽  
pp. 17216-17222 ◽  
Author(s):  
Tomoko Nagata ◽  
Akihisa Terakita ◽  
Hideki Kandori ◽  
Yoshinori Shichida ◽  
Akio Maeda

1985 ◽  
Vol 63 (12) ◽  
pp. 3322-3327 ◽  
Author(s):  
D. Adhikesavalu ◽  
T. Stanley Cameron ◽  
Osvald Knop

The crystal structure of thomsenolite, NaCaAlF6•H2O, has been redetermined to establish the hydrogen-bonding scheme in this mineral. Both hydrogen atoms participate in branched [Formula: see text] bonds. The hydrogen bonds link the AlF6, octahedra to form infinite chains ||b, which in turn are cross-linked to form infinite double sheets {[AlF6] + Ca}—(H2O)—{[AlF6] + Ca}||(001). The Na atoms are located exclusively in layers ||(001) which separate the double sheets. A detailed comparison of thomsenolite with its dimorph, pachnolite, shows that the structure of pachnolite is obtained in essence by interchanging the positions of one half of the Na atoms and one half of the water molecules in thomsenolite. The two-dimensional, layerlike hydrogen-bonding network in thomsenolite is thereby changed to one of a three-dimensional character in pachnolite. Other features of the two structures, including the Al—F and [Formula: see text] distances, are compared and discussed in some detail.


2014 ◽  
Vol 70 (11) ◽  
pp. m367-m368
Author(s):  
Junshan Sun

The title salt, [Co(C8H4F3O3)(C12H8N2)(H2O)3](C8H4F3O3), was obtained under solvothermal conditions by the reaction of 2,4,5-trifluoro-3-methoxybenzoic acid with CoCl2in the presence of 1,10-phenanthroline (phen). The CoIIion is octahedrally coordinated by two N atoms [Co—N = 2.165 (2) and 2.129 (2) Å] from the phen ligand, by one carboxylate O atom [Co—O = 2.107 (1) Å] and by three O atoms from water molecules [Co—O = 2.093 (1), 2.102 (1) and 2.114 (1) Å]. The equatorial positions of the slightly distorted octahedron are occupied by the N atoms, the carboxylate O and one water O atom. An intra- and intermolecular O—H...O hydrogen-bonding network between the water-containing complex cation and the organic anion leads to the formation of ribbons parallel to [010].


2017 ◽  
Vol 5 (4) ◽  
pp. 26-32 ◽  
Author(s):  
Azaria Robiana ◽  
M. Yashin Nahar ◽  
Hamidah Harahap

Glycerin residue is waste oleochemical industry that still contain glycerin. To produce quality and maximum quantity of glycerin, then research the effect of pH acidification using phosphoric acid. Glycerin analysis includes the analysis of pH, Fatty Acid and Ester (FAE), and analysis of the levels of glycerin. The maximum yield obtained at pH acidification 2 is grading 91,60% glycerin and Fatty Acid and Ester (FAE) 3,63 meq/100 g. Glycerin obtained is used as a plasticizer in the manufacture of bioplastics. Manufacture of bioplastics using the method of pouring a solution with varying concentrations of starch banana weevil (5% w/v and 7% w/v), variations of the addition of glycerin (1 ml, 3 ml, 5 ml and 7 ml), and a variety of gelatinization temperature (60°C, 70°C, and 80°C). Analysis of bioplastics include FTIR testing, tensile strength that is supported by SEM analysis. The results obtained in the analysis of FTIR does not form a new cluster on bioplastics starch banana weevil, but only a shift in the recharge area only, it is due to the addition of O-H groups originating from water molecules that enter the polysaccharide through a mechanism gelatinitation that generates interaction hydrogen bonding strengthened. The maximum tensile strength of bioplastics produced at a concentration of starch 7% w/v, 1 ml glycerine and gelatinization temperature of 80°C is 3,430 MPa. While the tensile strength bioplastic decreased with increasing glycerin which can be shown from the results of SEM where there is a crack, indentations and lumps of starch insoluble.


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