Effect of weak hydrogen bonding and included solvent on the crystal structure of the square-planar complex trans-Pt{PPh2(C16H15)}2Cl2

1998 ◽  
Vol 22 (12) ◽  
pp. 1311-1313 ◽  
Author(s):  
Priya Suman ◽  
Philip W. Dyer ◽  
Paul J. Dyson ◽  
Stuart L. James ◽  
Jonathan W. Steed
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Planar Complex ◽  
Square Planar ◽  
Weak Hydrogen Bonding

scholarly journals Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2778
Author(s):  
Joseph R. Lane ◽  
Graham C. Saunders
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Lone Pair ◽  
Diphenylphosphine Oxide ◽  
Functional Theory ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
The Difference

The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules of 1, which comprises lone pair–π, weak hydrogen bonding and C–H∙∙∙arene interactions, has energies of 70 and 71 kJ mol−1. The attraction between molecules of 2 comprises two lone pair–π interactions, and has energies of 99 and 100 kJ mol−1. There is weak hydrogen bonding between molecules of adjacent chains involving the oxygen atom of 1. For one molecule, this interaction is with a symmetry independent molecule, whereas for the other, it also occurs with a symmetry related molecule. This provides a reason for the difference in P=O distance. This interaction is not possible for 2, and so there is no difference between the P=O distances of 2.

The molecular and crystal structure of [Pt(diethylenetriamine)(guanosine)](ClO4)2

1979 ◽  
Vol 57 (1) ◽  
pp. 57-61 ◽  
Author(s):  
R. Melanson ◽  
F. D. Rochon
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Least Squares ◽  
Platinum Atom ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
Square Planar ◽  
Coordination Plane

The crystal structure of [Pt(diethylenetriamine)(guanosine)](ClO4)2 has been determined by X-ray diffraction. The crystals are orthorhombic, space group P212121, with a = 12.486(6), b = 13.444(7), c = 14.678(11) Å, and Z = 4. The structure was refined by block-diagonal least-squares analysis to a conventional R factor of 0.050 and a weighted Rw = 0.045.The coordination around the platinum atom is square planar. Guanosine is bonded to platinum through N(7). The purine planar ring makes an angle of 62.7° with the platinum coordination plane. The structure is stabilized by hydrogen bonding.

scholarly journals Crystal structure of bis(μ2-4-tert-butyl-2-formylphenolato)-1:2κ3O1,O2:O1;3:4κ3O1,O2:O1-bis(4-tert-butyl-2-formylphenolato)-2κ2O1,O2;4κ2O1,O2-di-μ3-methoxido-1:2:3κ3O;1:3:4κ3O-di-μ2-methoxido-1:4κ2O;2:3κ2O-tetracopper(II)

2015 ◽  
Vol 71 (3) ◽  
pp. 324-326
Author(s):  
Bernhard Eberhard Christian Bugenhagen ◽  
Marc Heinrich Prosenc
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Coordination Sphere ◽  
Title Compound ◽  
Coordination Environment ◽  
Dinuclear Copper ◽  
Tert Butyl ◽  
Hydrogen Bonding Interactions ◽  
Square Planar

The structure of the title compound, [Cu4(CH3O)4(C11H13O2)4], consists of dimeric dinuclear copper(II) complexes oriented around a centre of inversion. Within each dinuclear fragment, the two CuIIatoms are in a distorted square-planar coordination sphere. Two neighbouring fragments are linked by four apical Cu—O contacts, yielding an overall square-pyramidal coordination environment for each of the four CuIIatoms. The molecules are arranged in layers parallel to (101). Non-classical C—H...O hydrogen-bonding interactions are observed between the layers.

scholarly journals Preparation and Crystal Structure of a Platinum(II) Complex of [CH2N(CH2COOH)CH2CONH2]2, the Hydrolysis Product of an Anti-Tumour Bis(3,5-Dioxopiperazin-1-YL)Alkane

1994 ◽  
Vol 1 (4) ◽  
pp. 321-328 ◽  
Author(s):  
Kevin B. Nolan ◽  
Leo P. Ryan ◽  
Colm J. Campbell ◽  
Patrick McArdle ◽  
Desmond Cunningham ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrolysis Product ◽  
Molecular Structures ◽  
3 Dimensional ◽  
Crystal And Molecular Structures ◽  
Dimensional Network ◽  
Square Planar ◽  
Ligand Bond ◽  
Hydrogen Bonded

The synthesis and crystal and molecular structures of the platinum(II) complex Pt(HL)Cl where H2L is the diacid diamide –[CH2N(CH2COOH)CH2CONH2]2, a hydrolytic metabolite of an antitumour active bis(3,5-dioxopiperazin-1-yl)alkane are reported. The complex is square planar and contains HL− as a tridentate 2N (amino), O (carboxylate) donor. The metal to ligand bond distances are Pt-Cl 2.287(1) Å, Pt-O 2.002 (1) Å, Pt-Ntrans Cl 2.014(1) Å and Pt-Ntrans O 2.073 Å. There is extensive hydrogen bonding, each molecule of Pt(HL)Cl being intermolecularly hydrogen bonded to ten others giving a 3-dimensional network. There is also one intramolecular H-bond.

scholarly journals 4-Difluoromethyl-1-(4-methylphenyl)-1H-1,2,3-triazole

2006 ◽  
Vol 62 (5) ◽  
pp. o1925-o1927 ◽  
Author(s):  
Marilia S. Costa ◽  
Nubia Boechat ◽  
Vitor F. Ferreira ◽  
Solange M. S. V. Wardell ◽  
Janet M. S. Skakle
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Compound C ◽  
Weak Hydrogen Bonding

In the crystal structure of the title compound, C10H9F2N3, weak hydrogen bonding involving the triazole and difluoromethyl groups leads to the formation of chains along [010]. The benzene and triazole rings are essentially coplanar, with an angle of 0.34 (17)° between the planes defined by the two rings.

scholarly journals Bis[μ-N,N′-(pyridine-2,6-diyl)bis(trimethylsilylamido)-1κ2N1,N2;2:3κ2N6:N6]bis(tetrahydrofuran)-2:3κ2O-1-nickel(II)-2,3-lithium(I)

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Alan M. Boltin ◽  
Gary L. Guillet
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Electrostatic Interactions ◽  
Rotational Symmetry ◽  
Title Complex ◽  
Planar Geometry ◽  
Intermolecular Hydrogen Bonding ◽  
Trimethylsilyl Group ◽  
Square Planar ◽  
Dominant Feature

The title complex, [Li2Ni(C11H21N3Si2)2(C4H8O)2], is a trimetallic complex of two LiIcations and a NiIIcation bridged by twoN,N′-(pyridine-2,6-diyl)bis(trimethylsilylamide) ligands that crystallizes in theFdd2 space group. The molecule hasC2rotational symmetry, with the NiIIcation located on the twofold axis. The coordination sphere of the NiIIcation is composed of two amido N and two pyridyl N-atom donors in a distorted square-planar geometry. The LiIcations are coordinated by two amido N-atom donors and a tetrahydrofuran molecule with a long interaction with a pyridyl N-atom donor. The coordinating tetrahydrofuran ligand and a trimethylsilyl group are disordered. Intra- or intermolecular hydrogen bonding, as well as π–π stacking, are not observed between the molecules, likely indicating that weak electrostatic interactions are the dominant feature leading to the crystal structure.

scholarly journals Bis(4-aminophenylhydroxamato-κ2 O,O′)copper(II) methanol disolvate

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Yansi Zhao ◽  
Yanmei Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Complex ◽  
Planar Geometry ◽  
Asymmetric Unit ◽  
Bidentate Ligands ◽  
Metal Centre ◽  
Square Planar ◽  
Solvent Molecules

In the title complex, [Cu(C7H7N2O2)2]·2CH3OH, the metal centre is coordinated by two 4-aminophenylhydroxamate bidentate ligands, in a distorted square-planar geometry. The asymmetric unit is completed by two methanol solvent molecules, which are involved in hydrogen bonding with N—H functionalities of the free hydroxamate groups. The crystal structure also features N—H...O bonds formed by the NH2 groups, and O—H...O hydrogen bonds with the methanol solvent molecules as donors.

scholarly journals Prediction of strong O–H/M hydrogen bonding between water and square-planar Ir and Rh complexes

2017 ◽  
Vol 19 (13) ◽  
pp. 8657-8660 ◽  
Author(s):  
G. V. Janjić ◽  
M. D. Milosavljević ◽  
D. Ž. Veljković ◽  
S. D. Zarić
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Quantum Chemical Method ◽  
Planar Complex ◽  
Square Planar

The very strong O–H/M interaction between a water molecule and a neutral square-planar complex (−9.83 kcal mol−1) is calculated using a quantum chemical method.

scholarly journals Crystal structure of μ-fluorido-bis{(η4-cyclooctadiene)[hexafluoridoantimonato(V)]platinum(II)} hexafluoridoantimonate(V) hydrogen fluoride 0.75-solvate

2016 ◽  
Vol 72 (1) ◽  
pp. 14-16
Author(s):  
Konrad Seppelt ◽  
Roland Friedemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Fluoride ◽  
Bond Angle ◽  
Complex Cation ◽  
Three Dimensional ◽  
The Third ◽  
Hydrogen Bonding Interactions ◽  
Square Planar ◽  
Solvent Molecules

In the complex cation of the binuclear solvated title salt, [Pt2F(SbF6)2(C8H12)2]SbF6·0.75HF, an F atom bridges the two platinum(II) atoms with a bond angle of 123.3 (2)°. The corresponding Pt—F bond lengths are in the range of other fluorine-bridged binuclear platinum(II) complexes. Two of the three SbF6−anions each coordinate with one F atom to one platinum(II) atom. Including the η4-bound cyclooctadiene (COD) ligands, the overall coordination sphere of each platinum(II) atom is square-planar. The third SbF6−anion is not bound to the complex. Hydrogen fluoride is present in the crystal structure as a solvent disordered over three positions, each with an occupancy of 0.25. F...F distances of 2.5512 (7), 2.6076 (8) and 3.2215 (10) Å to surrounding SbF6−anions are indicative of F—H...F hydrogen-bonding interactions although no H atoms could be localized for the disordered solvent molecules. The resulting hydrogen-bonded network is three-dimensional.

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