scholarly journals Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima

1991 ◽  
Vol 94 (3) ◽  
pp. 2057-2062 ◽  
Author(s):  
Kwang S. Kim ◽  
Hyun Sik Kim ◽  
Jee Hwan Jang ◽  
Ho Soon Kim ◽  
Byung‐Jin Mhin ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Hydroxyl Radical

Density functional complete study of hydrogen bonding between the water molecule and the hydroxyl radical (H2O · HO)

2002 ◽  
Vol 89 (6) ◽  
pp. 550-558 ◽  
Author(s):  
Zhengyu Zhou ◽  
Yuhui Qu ◽  
Aiping Fu ◽  
Benni Du ◽  
Faxin He ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Hydroxyl Radical ◽  
Density Functional ◽  
Complete Study

scholarly journals Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate

2018 ◽  
Vol 74 (9) ◽  
pp. 1295-1298
Author(s):  
Jan Fábry
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Secondary Amine ◽  
Symmetry Plane ◽  
Structural Features ◽  
Water Molecules ◽  
Amine Groups

Two of the constituent molecules in the title structure, 2C6H7N2O+·HPO3 2−·H2O, i.e. the phosphite anion and the water molecule, are situated on a symmetry plane. The molecules are held together by moderate N—H...O and O—H...N, and weak O—H...O and C—H...Ocarbonyl hydrogen bonds in which the amide and secondary amine groups, and the water molecules are involved. The structural features are usual, among them the H atom bonded to the P atom avoids hydrogen bonding.

scholarly journals Crystal structure of a trigonal polymorph of aquadioxidobis(pentane-2,4-dionato-κ2 O,O′)uranium(VI)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Alejandro Hernandez ◽  
Indranil Chakraborty ◽  
Gabriela Ortega ◽  
Christopher J. Dares
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Equatorial Plane ◽  
Title Compound ◽  
Uranium Atom ◽  
Intermolecular Hydrogen Bonding ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Acta Cryst

The title compound, [UO2(acac)2(H2O)] consists of a uranyl(VI) unit ([O=U=O]2+) coordinated to two monoanionic acetylacetonate (acac, C5H7O2) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and Ow atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c-axis direction with a diameter of 6.7 Å. The monoclinic (P21/c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C43, 1480–1483].

scholarly journals Crystal structures of salts of bedaquiline

2020 ◽  
Vol 76 (11) ◽  
pp. 1010-1023
Author(s):  
Mercy Okezue ◽  
Daniel Smith ◽  
Matthias Zeller ◽  
Stephen R. Byrn ◽  
Pamela Smith ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Salt Water ◽  
Sodium Ethoxide ◽  
New Drugs ◽  
Free Base ◽  
Dimethylamino Group ◽  
Patent Literature ◽  
Independent Molecules ◽  
Hydrogen Bonded

Bedaquiline [systematic name: 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol, C32H31BrN2O2] is one of two important new drugs for the treatment of drug-resistant tuberculosis (TB). It is marketed in the US as its fumarate salt {systematic name: [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate, C32H32BrN2O2 +·C4H3O4 −}, and about a dozen other salts of bedaquiline have been described in patent literature, but none have so far been structurally described. In a first communication, we present the crystal structure of bedaquilinium fumarate and of two new benzoate salts, as well as that of a degradation product of the reaction of bedaquilinium fumarate with sodium ethoxide, 3-benzyl-6-bromo-2-methoxyquinoline, C17H14BrNO. The fumarate and benzoate salts both feature cations monoprotonated at the dimethylamino group. The much less basic quinoline N atom remains unprotonated. Both salts feature a 1:1 cation-to-anion ratio, with the fumarate being present as monoanionic hydrofumarate. The conformations of the cations are compared to that of free base bedaquiline and with each other. The flexible backbone of the bedaquiline structure leads to a landscape of conformations with little commonalities between the bedaquiline entities in the various structures. The conformations are distinctively different for the two independent molecules of the free base, the two independent molecules of the hydrofumarate salt, and the one unique cation of the benzoate salt. Packing of the salts is dominated by hydrogen bonding. Hydrogen-bonding motifs, as well as the larger hydrogen-bonded entities within the salts, are quite similar for the salts, despite the vastly differing conformations of the cations, and both the hydrofumarate and the benzoate structure feature chains of hydrogen-bonded anions that are surrounded by and hydrogen bonded to the larger bedaquilinium cations, leading to infinite broad ribbons of anions, cations, and (for the benzoate salt) water molecules. The benzoate salt was isolated in two forms: as a 1.17-hydrate (C32H32BrN2O2 +·C7H5O2 −·1.166H2O), obtained from acetone or propanol solution, with one fully occupied water molecule tightly integrated into the hydrogen-bonding network of anions and cations, and one partially occupied water molecule [refined occupancy 16.6 (7)%], only loosely hydrogen bonded to the quinoline N atom. The second form is an acetonitrile solvate (C32H32BrN2O2 +·C7H5O2 −·0.742CH3CN·H2O), in which the partially occupied water molecule is replaced by a 74.2 (7)%-occupied acetonitrile molecule. The partial occupancy induces disorder for the benzoate phenyl ring. The acetonitrile solvate is unstable in atmosphere and converts into a form not distinguishable by powder XRD from the 1.17-hydrate.

The Structure and Properties of Water

2016 ◽  
Author(s):  
Bruce C. Bunker ◽  
William H. Casey
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Bond Length ◽  
Electrostatic Interactions ◽  
Structure And Properties ◽  
Oxygen Anion ◽  
Lone Pairs ◽  
Tetrahedral Angle ◽  
Oxide Phases ◽  
Single Water Molecule

Water is one of the most complex fluids on Earth. Even after intense study, there are many aspects regarding the structure, properties, and chemistry of water that are not well understood. In this chapter, we highlight the attributes of water that dictate many of the reactions that take place between water and oxides. We start with a single water molecule and progress to water clusters, then finally to extended liquid and solid phases. This chapter provides a baseline for evaluating what happens when water encounters simple ions, soluble oxide complexes called hydrolysis products, and extended oxide phases. The primary phenomenon highlighted in this chapter is hydrogen bonding. Hydrogen bonding dominates the structure and properties of water and influences many water–oxide interactions. A single water molecule has eight valence electrons around a central oxygen anion. These electrons are contained in four sp3-hybridized molecular orbitals arranged as lobes that extend from the oxygen in a tetrahedral geometry. Each orbital is occupied by two electrons. Two of the lobes are bonded to protons; the other two lobes are referred to as lone pairs of electrons. The H–O–H bond angle of 104.5° is close to the tetrahedral angle of 109.5°. The O–H bond length in a single water molecule is 0.96 Ǻ. It is important to recognize that this bond length is really a measure of the electron density associated with the oxygen lone pair bonded to the proton. This is because a proton is so incredibly small (with an ionic radius of only 1.3·10−5 Ǻ) that it makes no contribution to the net bond length. The entire water molecule has a hard sphere diameter of 2.9 Ǻ, which is fairly typical for an oxygen anion. This means the unoccupied lone pairs are distended relative to the protonated lone pairs, extending out to roughly 1.9 Ǻ. The unequal distribution of charges introduces a dipole within the water molecule that facilitates electrostatic interactions with other molecules.

scholarly journals Aqua(azido)[N-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ3N,N′,N′′]copper(II)

2013 ◽  
Vol 69 (11) ◽  
pp. m598-m599
Author(s):  
Sandra Bruda ◽  
Mark M. Turnbull ◽  
Jan L. Wikaira
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Mean Deviation ◽  
Water Molecules ◽  
Air Oxidation ◽  
Apical Position ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Planar Array

The title compound, [Cu(C12H8N3O2)(N3)(H2O)], was formed by the air oxidation of 2-(aminomethyl)pyridine in 95% ethanol in the presence of copper(II) nitrate and sodium azide with condensation of the resulting picolinamide molecules to generate the imide moiety. The CuIIion has a square-pyramidal coordination sphere, the basal plane being occupied by four N atoms [two pyridine (py) N atoms, the imide N atom and an azide N atom] in a nearly planar array [mean deviation = 0.048 (6) Å] with the CuIIion displaced slightly from the plane [0.167 (5) Å] toward the fifth ligand. The apical position is occupied by a coordinating water molecule [Cu—O = 2.319 (4) Å]. The crystal structure is stabilized by hydrogen-bonding interactions between the water molecules and carbonyl O atoms. The inversion-related square-pyramidal complex molecules pack base-to-base with long Cu...Npycontact distances of 3.537 (9) Å, preventing coordination of a sixth ligand.

Release of the Water Molecule Encapsulated Inside an Open-Cage Fullerene through Hydrogen Bonding Mediated by Hydrogen Fluoride

2015 ◽  
Vol 21 (39) ◽  
pp. 13539-13543 ◽  
Author(s):  
Liang Xu ◽  
Hongjiang Ren ◽  
Sisi Liang ◽  
Jiahao Sun ◽  
Yajun Liu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Hydrogen Fluoride

3-(4-Oxocyclohexyl)propionic acid monohydrate: hydrogen bonding in the hydrate of a ζ-keto acid

2007 ◽  
Vol 63 (3) ◽  
pp. o1173-o1175
Author(s):  
Stephanie M. Witko ◽  
Mark Davison ◽  
Hugh W. Thompson ◽  
Roger A. Lalancette
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Carboxyl Group ◽  
Keto Acid ◽  
Carbonyl Groups ◽  
O 178 ◽  
Network Of Hydrogen Bonds

In the title crystal structure, C9H14O3·H2O, the water molecule accepts a hydrogen bond from the carboxyl group [O...O = 2.6004 (13) Å and O—H...O = 163°], while donating hydrogen bonds to the ketone [O...O = 2.8193 (14) Å and O—H...O = 178 (2)°] and the acid carbonyl groups [O...O = 2.8010 (14) Å and O—H...O = 174 (2)°]. This creates a network of hydrogen bonds confined within a continuous flat ribbon two molecules in width and extending in the [101] direction.

scholarly journals Poly[aqua[μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′][μ-5-(diphenylphosphinoyl)isophthalato-κ3O1,O1′:O3]nickel(II)]

2012 ◽  
Vol 68 (8) ◽  
pp. m1058-m1059
Author(s):  
Peng Zhang ◽  
Yu-Jie Liu ◽  
Kai-Hui Li ◽  
Guang-Rui Yang ◽  
Chong-Zhen Mei
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Distorted Octahedral

In the title compound, [Ni(C20H13O5P)(C12H10N2)(H2O)]n, the NiIIcation is coordinated by three O atoms from two 5-(diphenylphosphinoyl)isophthalate anions, two N atoms from two 1,2-bis(pyridin-4-yl)ethene ligands and one water molecule in a distorted octahedral geometry. Both 1,2-bis(pyridin-4-yl)ethene and 5-(diphenylphosphinoyl)isophthalate bridge the NiIIcations to form polymeric layers parallel to (001). In the crystal, O—H...O hydrogen bonding links layers into a three-dimensional supramolecular structure.

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