An Experimental and Theoretical Dipole Moment Study of 2-Chloropyridine-5-sulphonyl Chloride

1983 ◽  
Vol 38 (9) ◽  
pp. 1042-1043
Author(s):  
H. Lumbroso ◽  
E. Montoneri ◽  
G. C. Pappalardo
Keyword(s):  
Dipole Moment ◽  
Nitrogen Atom ◽  
Chlorine Atom ◽  
Pyridyl Group ◽  
Oxygen Atoms

Abstract Analysis of the dipole moment of 2-chloropyridine-5-sulphonyl chloride in benzene at 30 °C (2.00 D) supports a model in which the C(5)-SCl group is rotated by 40° from the 2-chloro-1-pyridyl group (see Figure 1). Such a model, with the S-Cl chlorine atom close to the 1-azani-trogen atom, may be explained by interplay of two con-flicting factors, namely sulphonylchloride-arene conjuga-tion and lesser repulsion between one of the oxygen atoms and the aza-nitrogen atom.

scholarly journals The Layered Structure of Cu2(H2O)4[C4H4N2][C6H2(COO)4]·2H2O

2019 ◽  
Author(s):  
Roberto Köferstein
Keyword(s):  
Nitrogen Atom ◽  
Single Crystals ◽  
Silica Gel ◽  
Layered Structure ◽  
Water Molecules ◽  
Two Dimensional ◽  
Space Group ◽  
Distorted Octahedral ◽  
Oxygen Atoms

Triclinic single crystals of Cu2(H2O)4[C4H4N2][C6H2(COO)4]·2H2O have been grown in anaqueous silica gel. Space group P-1 (Nr. 2), a = 723.94(7) pm, b = 813.38(14) pm, c = 931.0(2) pm, α = 74.24(2)°, β = 79.24(2)°, γ = 65.451(10)°, V = 0.47819(14) nm3, Z = 1. Cu2+ is coordinated in a distorted, octahedral manner by two water molecules, three oxygen atoms ofthe pyromellitate anions and one nitrogen atom of pyrazine (Cu—O 194.1(2)–229.3(3) pm;Cu–N 202.0(2) pm). The connection of Cu2+ and [C6H2(COO)4)]4− yields infinite strands,which are linked by pyrazine molecules to form a two-dimensional coordination polymer.Thermogravimetric analysis in air showed that the dehydrated compound was stable between175 and 248 °C. Further heating yielded CuO.

AIM study on the transferability of the oxygen atom in linear ethers

2000 ◽  
Vol 78 (12) ◽  
pp. 1535-1543 ◽  
Author(s):  
Antonio Vila ◽  
Enrique Carballo ◽  
Ricardo A Mosquera
Keyword(s):  
Dipole Moment ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Critical Points ◽  
Wave Functions ◽  
Electron Population ◽  
Alkyl Radicals ◽  
Energy Interaction ◽  
Interaction Dipole Moment ◽  
Oxygen Atoms

The integrated values of the electron population, electron energy, nucleus–electron potential energy interaction, dipole moment and volume of the oxygen atoms, and the main properties of the O—C bond critical points, were determined by employing the theory of atoms in molecules and 6-31++G**//6-31G* wave functions for a series of 25 unbranched alkyl monoethers. These results were used to assess the degree of approximate transferability of the oxygen atom along this series in terms of the particular alkyl radicals bonded to it. It has been found that a set of six different oxygen atoms is necessary to classify all the computed values. It can be established that the oxygen atoms bonded to propyl and larger radicals can be treated, in practice, as a transferable fragment, while those bonded to at least one smaller radical are specific. Though the total HF energy and the available experimental heats of formation are well fitted by a traditional additivity scheme that distinguishes only among O, CH2, and CH3 units, it has been found that the energy properties are influenced by the size of the molecule.Key words: transferability, AIM theory, ethers.

Bindung von Metall-Ionen an Dipeptide: Struktur von Thallium(I)-(3-benzyl-6-carboxylatomethyl-2,5-diketopiperazin) / Binding of Metal Ions by Dipeptides: Structure of Thallium(I) 3-Benzyl-6-carboxylatomethyl-2,5-diketopiperazine

1992 ◽  
Vol 47 (7) ◽  
pp. 952-956
Author(s):  
P. Mikulcik ◽  
P. Bissinger ◽  
J. Riede ◽  
H. Schmidbaur
Keyword(s):  
Solid State ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Diffraction Analysis ◽  
Carbonyl Oxygen ◽  
State Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystalline Product ◽  
Oxygen Atoms

Ester cleavage of aspartame (L-α-aspartyl-L-phenylalanine methylester) (1), by equimolar quantities of thallium ethoxide is accompanied by intramolecular cyclisation to give thallium 3-benzyl-6-(carboxylatomethyl)-2,5-dioxopiperazine (2). The solid state structure of the crystalline product was determined by single-crystal X-ray diffraction analysis. The cations were found to form four short and four elongated contacts to seven oxygen atoms and one nitrogen atom of a total of six neighbouring 3-benzyl-6-(carboxylatomethyl)-2,5-dioxopiperazine anions. There are inter-anionic hydrogen bonds only between the imino groups and the carbonyl oxygen atoms (O3, O4), featuring a pattern similar to that found for cytosine-guanosine contacts in DNA.

scholarly journals The crystal structure of di- n -propylmonocyanogold

1939 ◽  
Vol 173 (953) ◽  
pp. 147-159 ◽  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Molecular Weight ◽  
Dipole Moment ◽  
Nitrogen Atom ◽  
Gold Atom ◽  
Ring Structure ◽  
Structure Determinations ◽  
Tetrameric Form

Recent chemical investigations (Gibson 1938) have led to the view that gold in its auric compounds is always 4-covalent, and crystal structure determinations (Cox and Webster 1937; Burawoy and others 1937) have shown that the arrangement of the four valencies is a planar one as predicted by Pauling (1931). The compound diethylmonobromogold achieves these two conditions by dimerization with formation of the ring structure (I). Et Br Et ⭩ / Au Au (I) / ⭧ Et Br Et It is of particular interest to examine a corresponding cyanogold compound, since it is impossible in this case for the square containing two gold atoms to be formed. The co-ordinate link from the nitrogen atom to the next gold atom must be collinear with the Au—C≡N links, and the simplest structure in which this principle of the 4-covalency of auric gold is adhered to is by the arrangement of four molecules as in (II). Et Et I I Et—A vk-N = C —Au—Et I t C N I I I III (II) N C i | Et—Au—C=N-*Au—Et Et Et This structure was suggested by Gibson and co-workers (Burawoy, Gibson and Holt 1935) and is supported by molecular weight evidence. This compound is, however, unstable, and the corresponding methyl compound has not yet been prepared. The next homologue, di- n -propylmonocyanogold, is comparatively stable, and its crystal structure determination was therefore undertaken. Previous observations on this compound make a determination of its molecular structure desirable, since, although the molecular weight is in agreement with the tetrameric form, it has a small dipole moment, 1.47 D.

Synthese und Kristallstrukturen der ionischen Kronenetherkomplexe [TiCl3(15-Krone-5)(CH3CN)][SbCl6) und [VCI(OH)(18-Krone-6)(CH3CN)2][SbCl6] · ½(18-Krone-6 · CH3CN) / Synthesis and Crystal Structures of the Ionic Crown Ether Complexes [TiCl3(15-Crown-5)(CH3CN)][SbCl6) und [VCI(OH)(18-Crown-6)(CH3CN)2][SbCl6] · ½(18-Crown-6 · CH3CN)

1993 ◽  
Vol 48 (2) ◽  
pp. 149-155 ◽  
Author(s):  
Michael Plate ◽  
Gerlinde Frenzen ◽  
Kurt Dehnicke
Keyword(s):  
Crown Ether ◽  
Chlorine Atom ◽  
Titanium Atom ◽  
Hydroxyl Group ◽  
Acetonitrile Solution ◽  
Antimony Pentachloride ◽  
Space Group ◽  
Structure Determinations ◽  
Ether Molecule ◽  
Oxygen Atoms

AbstractThe title compounds were prepared by the reaction of titanium tetrachloride with 15-crown-5 and antimony pentachloride, and by the reaction of vanadium trichloride with 18-crown-6 and antimony pentachloride in the presence of traces of water in acetonitrile solution, respectively. The complexes were characterized by IR spectroscopy and by X-ray structure determinations.[TiCl3(15-crown-5)(CH3CN)][SbCl6]: Space group Pnma, Z = 4, 1355 observed unique reflections, R = 0.035. Lattice dimensions at -80 °C: a = 1987(1), b = 1742.2(6), c = 111.0(2) pm. The compound consists of SbCl6- anions and cations [TiCl3(15-crown-5)(CH3CN)]+, in which the titanium atom is coordinated octahedrally by three chlorine atoms in facial arrangement, by the nitrogen atom of the acetonitrile molecule, and by two oxygen atoms of the crown ether molecule.[VCl(OH)(18-crown-6 )(CH3CN)2][SbCl6] · ½(18-crown-6 · CH3CN); Space group P 1̄, 3936 observed unique reflections, R = 0.714. Lattice dimensions at -80 °C: a = 1194.2(6), b = 1349.8(6), c = 1365.5(6) pm, α = 93.55(4)°, β = 111.23(4)°, γ = 93.15(4)°. The compound consists of SbCl6- anions, included 18-crown-6 and acetonitrile molecules, and cations [VCl(OH)(18-crown-6)(CH3CN)2]+, in which the vanadium atom is octahedrally coordinated by two nitrogen atoms of the acetonitrile molecules in trans positions, by a chlorine atom and a hydroxyl group in cis position, and by two oxygen atoms of the crown ether molecule. One of the acetonitrile molecules forms weak hydrogen bridges with two oxygen atoms of the included crown ether molecule as well as with one chlorine atom of the SbCl6- ion.

scholarly journals Die Kristallstrukturen der Dysprosium-Komplexe [DyCl3(DME)2] und [DyCl2(THF)5]+[DyCl4(THF)2]- / Crystal Structures of the Dysprosium Complexes [DyCl3(DME)2] and [DyCl2(THF)5]+[DyCl4(THF)2]-

1996 ◽  
Vol 51 (4) ◽  
pp. 531-535 ◽  
Author(s):  
Stefan Anfang ◽  
Kurt Dehnicke ◽  
Jörg Magull
Keyword(s):  
Molecular Structure ◽  
Crystal Structures ◽  
Chlorine Atom ◽  
Octahedral Geometry ◽  
Space Group ◽  
Structure Determinations ◽  
Bipyramidal Structure ◽  
Chloride Ligands ◽  
Oxygen Atoms

Abstract [DyCl3(DME)2] (DME = 1,2-dimethoxyethane) has been prepared from the known tetrahy-drofuran complex [Dy2Cl6(THF)7] in boiling DME. Both complexes were characterized by structure determinations. [DyCl3(DME)2]: Space group P21/c, Z = 4, lattice dimensions at -70 °C: a = 1141.9(6), b = 884.2(4), c = 1558.3(6) pm, β = 104.83(4)°. The complex has a molecular structure with a distorted pentagonal bipyramidal geometry in which the oxygen atoms of the chelating DME molecules and one chlorine atom occupy the pentagonal plane. [DyCl2(THF)5]+[DyCl4(THF)2]-: Space group C2/c, Z = 4, lattice dimensions at -70 °C: a -1241.4(9), b = 1139.4(6), c = 2735.1(19) pm, β = 91.19(4)°. The complex contains a seven-coordinate cation with axial chloride ligands in a pentagonal bipyramidal structure and a six-coordinate anion with a trans octahedral geometry.

THE REACTION OF NITROGEN ATOMS WITH OXYGEN ATOMS IN THE ABSENCE OF OXYGEN MOLECULES

1961 ◽  
Vol 39 (8) ◽  
pp. 1601-1607 ◽  
Author(s):  
C. Mavroyannis ◽  
C. A. Winkler
Keyword(s):  
Nitric Oxide ◽  
Nitrogen Atom ◽  
Rate Constant ◽  
Rate Constants ◽  
Flow System ◽  
Titration Method ◽  
Active Nitrogen ◽  
Reaction Tube ◽  
Fast Flow ◽  
Oxygen Atoms

The reaction has been studied in a fast-flow system by introducing nitric oxide in the gas stream with excess active nitrogen. The nitrogen atom consumption was determined by titrating active nitrogen with nitric oxide at different positions along the reaction tube. The rate constant is found to be k1 = 1.83(± 0.2) × 1015 cc2 mole−2 sec−1 at pressures of 3, 3.5, and 4 mm, and with an unheated reaction tube.The homogeneous and surface decay of nitrogen atoms involved in the above system were studied using the nitric oxide titration method, and the rate constants were found to be k3 = 1.04 ± 0.17 × 1016 cc2 mole−2 sec−1, and k4 = 2.5 ± 0.2 sec−1 (γ = 7.5 ± 0.6 × 10–5), respectively, over the range of pressures from 0.5 to 4 mm with an unheated reaction tube.

scholarly journals Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study

2020 ◽  
Vol 8 (1) ◽  
pp. 167-173
Author(s):  
Narinder Kumar ◽  
Bhavna Pal ◽  
Shivani Chaudhary ◽  
Devendra Singh ◽  
Devesh Kumar
Keyword(s):  
Electron Transfer ◽  
Graphene Oxide ◽  
Dipole Moment ◽  
Reduced Graphene Oxide ◽  
Diamagnetic Susceptibility ◽  
Atomic Orbital ◽  
Susceptibility Tensor ◽  
Reduced Graphene ◽  
Paramagnetic Susceptibility Tensor ◽  
Oxygen Atoms

The present work focused on the reduced graphene oxide contains a minimum of six oxygen atoms for the higher dipolar strength. The ionization potential and electron affinity decreased only for the six oxygen atoms based graphene. The six oxygen atoms based graphene have the highest dipole moment. The reduced graphene has 0.25 eV bandgap, which is very suitable for electron transfer. The six oxygen atoms based graphene leads to the least gauge including atomic orbital (GIAO) rotational tensor; however, it has the highest isotropic polarizability difference, diamagnetic susceptibility tensor difference, paramagnetic susceptibility tensor difference, and total susceptibility. The C-C bond length has increased only for the six oxygen atoms based graphene.

scholarly journals 25,27-(3,6,9-Trioxaundecane-1,11-dioxy)-26,28-{3-[4-(tricyanoethylene)phenyl]-3-azapentane-1,5-dioxy}calix[4]arene dichloromethane monosolvate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
Jae Myoung Lee ◽  
Sung Baek Kim ◽  
Wonbo Sim ◽  
Jai Young Lee
Keyword(s):  
Hydrogen Bond ◽  
Nitrogen Atom ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
The Other ◽  
Compound C ◽  
Benzene Rings ◽  
Oxygen Atoms

The title compound, C51H48N2O7, was synthesized by the reaction of 25,27-(3,6,9-trioxaundecane-1,11-dioxy)-26,28-(3-phenyl)-3-azapentane-1,5-dioxy)calix[4]arene with tetracyanoethylene in dry DMF. The compound has a 1,3-alternate conformation with an oxo-crown-5 unit and an aza-crown-3 unit with a nitrogen atom connecting tricyanoethylenephenyl group as a chromophore. Pairs of benzene rings of the calixarene are facing one another. Three of the four oxygen atoms connected to a benzene have endo-conformations while the other is exo. The oxo-crown-5 system has a t–g–g–t conformation. The dichloromethane solvent molecule is linked to the main molecule by a C—H...Cl hydrogen bond. In the crystal, C—H...O, C—H...Cl hydrogen bonds and C—H...π(ring) interactions are observed.

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