Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

2009 ◽  
Vol 11 (13) ◽  
pp. 2281 ◽  
Author(s):  
Janez Seliger ◽  
Veselko Žagar ◽  
Kazuma Gotoh ◽  
Hiroyuki Ishida ◽  
Akiko Konnai ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
X Ray Diffraction ◽  
Chloranilic Acid ◽  
X Ray ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The C—CI Bonds in α -2,4,6-tris(trichIoromethyl)-1,3,5-trioxane, α -Parachloral, (Cl3CCHO)3. A 35Cl-NQR Single Crystal Study

1985 ◽  
Vol 40 (4) ◽  
pp. 324-334 ◽  
Author(s):  
Masao Hashimoto ◽  
Norbert Weiden ◽  
Alarich Weiss
Keyword(s):  
Single Crystal ◽  
Coupling Constants ◽  
X Ray Diffraction ◽  
X Ray ◽  
Principal Axes ◽  
Quadrupole Coupling ◽  
35Cl Nqr ◽  
Single Crystal Study ◽  
Nuclear Quadrupole ◽  
Asymmetry Parameters

By single crystal 35C1-NQR Zeeman spectroscopy, the five independent 35Cl nuclear quadrupole coupling tensors in a-parachloral, (Cl3CCHO)3, have been studied at 24 ± 2 °C. The directions of the electric field gradient (EFG) tensor components have been determined. The principal axes Φ are within ± 0.8° parallel to the C-Cl bond directions found by X-ray diffraction. Very small asymmetry parameters in the range 0.002 ≦ η ≦ 0.046 are characteristic for the EFG tensors of chlorine atoms bound to carbon atoms in aliphatic systems. The five nuclear quadrupole coupling constants are in the range 76.752 ≦ e2qQh-1/MRz ≦ 78.155. The orientation of the principal axes Φxx and Φyy can be correlated to the molecular structure.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

Darstellung, 11B-, 13C-, 29Si-NMR- und Schwingungsspektren von Trimethylsilylmethyl-hexahydro-closo-hexaborat, [B6H6(CH2Si(CH3)3)]- sowie Kristallstruktur von [P(C6H5)4][B6H6(CH2Si(CH3)3)] / Preparation, 11B, 13C, 29Si NMR and Vibrational Spectra of Trimethylsilylmethyl-hexahydro-clo-hexaborate, [B6H6(CH2Si(CH 3)3)]-and the Crystal Structure of [P(C6H5)4] [B6H6(CH2Si(CH3)3)]

1995 ◽  
Vol 50 (7) ◽  
pp. 1025-1029 ◽  
Author(s):  
J. Baurmeister ◽  
A. Franken ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Monoclinic Space Group ◽  
29Si Nmr ◽  
X Ray Diffraction ◽  
Nmr Spectrum ◽  
X Ray ◽  
Quadrupole Coupling ◽  
Stretching Vibration ◽  
Ir And Raman ◽  
C Nmr

By reaction of [N(C4H9 )4]2 [B6H6] with iodomethyl-trimethylsilane in acetonitrile a solution with trimethylsilylm ethyl-closo-hexaborate(1-)anions, [B6H6 (CH2Si(CH3)3)]-, is formed. The crystal structure of [P(C6H5 )4][B6H6(CH2Si(CH3)3)] has been determined by single crystal X-ray diffraction analysis; monoclinic, space group P21/n with a = 16.140(2), b = 11.646(8), c = 16.731(3) Å, β 109.664(11)°. The 11B NMR spectrum reveals features of a mono hetero substituted octahedral B6 cage. The 13C NMR spectrum exhibits a quartet at +0.18 ppm with 1J(C,H) = 118 Hz for the three methyl groups and a weak multiplet at -0.65 ppm for the methylene bridge due to quadrupole coupling with the boron atoms. In the 29Si NMR spectrum a decet at +2.25 ppm with 2J(C,H ) = 6.9 Hz is observed. The B -C stretching vibration is observed at 1155 cm-1 in the IR and Raman spectrum.

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

scholarly journals Hydrogen bonding in melamine compounds of amino acids

2014 ◽  
Vol 70 (a1) ◽  
pp. C534-C534
Author(s):  
Nasreddine Ghouari ◽  
Nourreedine Benali-Cherif
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonding ◽  
Nitric Acid ◽  
Organic Cation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hybrid Compounds ◽  
Amino Butyric Acid ◽  
3D Network ◽  
Bonding Electron

The theme of this work is part of the study of intermolecular interactions that hold the crystal structures of hybrid compounds based sulphuric acid, nitric acid, Melamine, Diethylamine, L-(+) - glutamic acid, DL-2-amino butyric acid. The aim of this work is to enlarge our laboratory researches [1-3] and methods in synthesis of new hybrid compounds consisting in organic cation(s) and mineral anion(s). We have obtained single crystals of a few samples after several trials and we plan to synthesize and characterize these crystals by X-ray diffraction, FTIR and Raman. The crystals structures allow us to study the 3D network hydrogen bonding, electron density and collect several other informations useful in FTIR and Raman studies of these hybrid compounds.

A New Organic-Inorganic Hybrid Based on L-Arginine and Polyoxoanion

2015 ◽  
Vol 1105 ◽  
pp. 335-338
Author(s):  
Qiong Wu ◽  
Jing Lu ◽  
Xiao Lin Ji ◽  
Tao Yu Zou ◽  
Zhen Fang Qiao ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Sodium Cation ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Inorganic Hybrid ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Photocatalytic Activities ◽  
Metal Organic ◽  
Supramolecular Networks

Modifying polyoxometalates with organic and/or metal-organic moieties is a widely adopted method for broading the range of properties. In this work a new polyoxometalate constructed from Anderson-type polyoxoanions and L-arginine (Arg =L-arginine) molecules Na [CrMo6(OH)6O18]}(H2Arg)2·8H2O(1) has been synthesized via conventional method and characterized by routine techniques. Single-crystal X-Ray diffraction analysis shows that compound 1 is constructed by chiralL-arginine grafted Anderson-type clusters, sodium cation and water molecules which are further stabilized by hydrogen bonding interactions constitute 3D supramolecular networks. In addition, both antitumor behavior and photocatalytic activities of compound 1 were investigated.

The 33S Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of 32S, 33S Dimethyl Disulfide

1995 ◽  
Vol 50 (2-3) ◽  
pp. 131-136 ◽  
Author(s):  
H. Hartwig ◽  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Molecular Beam ◽  
Dimethyl Disulfide ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Rotation Parameters ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the rotational spectrum of 32S, 33S dimethyl disulfide in natural abundance by molecular beam Fourier transform microwave spectroscopy. We were able to determine the com­plete 33S quadrupole coupling tensor, the rotational and centrifugal distortion constants and the internal rotation parameters of the two methyl tops. The rotational constants were found to be A = 8113.8847(23) MHz, B = 2800.6203(30) MHz and C = 2557.2245 (32) MHz. The results are compared with former publications.

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.

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