Structure Of Charge-transfer Complex Research Articles

Influence of Composition and Structure of Charge Transfer Complexes of Tioconazole on Their Spectral Properties and Anticancer Activity

Influence of Composition and Structure of Charge Transfer Complexes of Tioconazole on Their Spectral Properties and Anticancer Activity

Influence of Hexacatenar Structure on Supramolecular Organization in CT-Complexes With TNF and (−)-TAPA

Numerical experiments to obtain theoretical data on the charge transfer complex structure, formed by the substituted benzylamine derivatives (hexacatenars) and electron acceptors—TNF or (−)-TAPA, have been performed. It is shown that the configuration and extent of the central fragment of the hexacatenar molecules influence the supramolecular organization in the modeling CT-complexes.

Synthesis and Crystal Structure of Charge Transfer Complex (CTC) of 2-Aminobenzothiazole with Its Schiff Base

A novel charge transfer complex (CTC), C14H10N2OS·C7H6N2S was synthesized by the reaction of 2-aminobenzothiazole (ABT) with its derivative Schiff base (2-((benzo[d]thiazol-2-ylimino) methyl) phenol is abbreviated as BYMBP) in THF. This complex was characterized by 1HNMR, 13CNMR, IR and UV–vis. Crystal structure of the complex has been determined by X-ray diffraction. The crystal is triclinic, space group P-1 with the unit cell parameters a = 9.7732(5), b = 9.9936(4), c = 11.0193(7) A and α = 71.901(9), β = 78.686(10), γ = 70.397(9)°, Z = 2, R = 0.0499. wR 2 = 0.1190. The structure of the title complex was fully optimized at the RB3LYP/6-311++g(d,p) level of theory and CTC’s π–π stacking interaction, bond lengths (A) and angles (°) were calculated. A novel 1:1 complex was synthesized because of π–π stacking , C–H⋯π and C–H⋯N interactions in its molecule.

Interaction Kinetics and Supramolecular Structure of Charge Transfer Complex of a Fullerene Derivative and a Tri-block Copolymer

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Spectral investigation of interaction of copper phthalocyanine with nitrogen dioxide

In this work, the determination of the products of interaction of NO 2 molecules with copper phthalocyanine films was performed using IR and Raman spectroscopy. It was stated that on contact with π electron network of phthalocyanine the oxidizing NO 2 gas causes the transfer of an electron from the phthalocyanine ring to NO 2 molecule. The formation of [CuPc] + and NO 2 − charged chemical forms was confirmed experimentally by Raman and IR spectroscopies, respectively. In order to determine the suggested structure of charge transfer complex the bands in the Raman spectra of CuPc film which are more sensitive to NO 2 were assigned by means of measuring the isotopic shifts of corresponding modes upon 15 N -substitution of β-CuPc. Besides, the correlation between sensor response, oxidative properties and structural features of CuPc film structure was demonstrated.

Effect of the Reactant Ratio on the Kinetics of Methanolysis of Acyl Chlorides

The apparent second-order rate constants for the reaction of methacryloyl chloride with methanol regularly increase on raising the acyl chloride-to-alcohol ratio. The variation of the rate constants is described by the Michaelis-Menten equation, indicating that the process involves initial formation of an associate with a probable structure of charge-transfer complex (CTC). Thermodynamic parameters of the CTC formation and rate constants and activation parameters for the transformation of CTC into the products have been determined.

Physical Properties and Crystal Structures of Charge Transfer Complexes Based on EDOEDT-TTF (EOET)

The electrocrystallization of EOET in the presence of (Bu 4 N)AuBr 2 afforded two kinds of complexes. β"-(EOET) 2 AuBr 2 shows metallic behavior down to liquid helium temperature, while α'-(EOET) 2 AuBr 2 is a Mott-Hubbard type semiconductor.

Physical Properties and Crystal Structures of Charge Transfer Complexes Based on EDOEDT-TTF (EOET)

The electrocrystallization of EOET in the presence of (Bu 4 N)AuBr 2 afforded two kinds of complexes. β"-(EOET) 2 AuBr 2 shows metallic behavior down to liquid helium temperature, while α'-(EOET) 2 AuBr 2 is a Mott-Hubbard type semiconductor.

Charge transfer complexes between 4,4′-disubstituted diphenyldiacetylenes: experimental and theoretical study

Novel charge transfer (CT) complexes containing donor and acceptor derivatives of diphenyldiacetylene have been synthesised and characterised. The structure of CT complexes was modelled at the B3LYP/6-31G(d)//B3LYP/6-31G(d) level of theory. It was found that the complex formation is mainly due to dipole–dipole interaction between side groups of diacetylene molecules and there was no significant charge transfer between donor and acceptor in the ground state. On the other hand, optical excitation of CT complexes leads to strong charge transfer from donor to acceptor molecule as followed from the modelling using time-dependent density functional theory (DFT) method. Diacetylene molecules adopt strongly bent configuration in CT complexes which is prohibitive for solid-state topochemical polymerisation of diacetylenes

Electroabsorption of cetylthiotetrathiafulvalene / fluoro-containing 7,7,8,8-tetracyanoquinodimethane systems in Langmuir-Blodgett films

External electric field effects on the electronic structures of charge transfer complexes were examined in Langmuir-Blodgett films. Significant electroabsorption signals arising primarily from the first Stark effect were obtained for the films of amphiphilic cetylthiotetrathiafulvalene (TTF 1) / 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane (F 4TCNQ) 1 : 1 complex. The signals of the films consisting of TTF 1 / F nTCNQ (n = 0, 1, 2) systems were smaller than that of TTF 1 / F 4TCNQ complex under ambient conditions.

Structures of charge-transfer complexes of flavoenzyme D-amino acid oxidase: a study by resonance Raman spectroscopy and extended Hückel molecular orbital method.

The structure of the ligand in a charge-transfer complex of oxidized D-amino acid oxidase (DAO) formed upon aerobic addition of chloropyruvate and ammonium sulfate was determined by resonance Raman spectroscopy. The ligand in the complex is in the enamine form, 2-amino-3-chloracrylate, not in the imine form, 2-imino-3-chloropropionate. This conclusion is consistent with our hypothesis that the ligands in the charge-transfer complexes of oxidized DAO and reduced DAO are generally in the enamine and imine forms, respectively. The calculation of HOMO and LUMO of some enamine and imine forms by the extended Hückel molecular orbital method indicated that the enamine form is a better electron donor than the imine form and the imine form is a better electron acceptor than the enamine form. These results, as well as the information about the structure of enzyme-bound ligand, support the following ideas. (i) In the charge-transfer complex of reduced DAO, the reduced flavin is an electron donor. (ii) In the charge-transfer complex of reduced DAO, the reduced flavin is an electron donor and the ligand is an electron acceptor. Resonance Raman studies on the charge-transfer complexes of oxidized DAO and those of reduced DAO, and calculated results of HOMO and LUMO for some enamine and imine forms, corroborated the structure of the stacking form between the flavin ring and the ligand in the active site of DAO.

Molecular orbital studies on the model compounds of doped polyacetylene

The electronic structures of model compounds of doped polyacetylene are investigated by the molecular orbital method. The structures of charge transfer complexes between short polymethine with Na or Cl atoms are optimized by the ab initio HF SCF MO calculation. It is found that the allyl group in the polymethine chain acts as a bidentate ligand to the dopant and it forms a stable closed shell unit which shields the conjugation of double bonds. The polyene with such units at the trans position is assigned to the charged soliton-antisoliton. The polymethine chain which consists of two coordinated allyl groups and a short radical chain between them is called the polson. These structures are used in the calculation of the energy levels of doped long chains by the P-P-P method. The mid gap state is found with the charged soliton lattice and the metallic state is obtained with the polson lattice.

The Crystal and Molecular Structure of Charge-Transfer Complex of Azo Dyestuff 5-(4-Chloro-2-nitrophenyl)-azo-6-hydroxy-1-ethyl-3-cyano-4-methyl-2-pyridone with Naphthalene

The title charge-transfer complex crystallizes in the ratio of two molecules of azo dyestuff to one molecule of naphthalene. The crystals are triclinic, space group P1, lattice parameters a = 7.953(1), b = 11.608(2), c = 11.717(2) Å, α = 101.89(2), β = 94.27(2), γ = 109.91(2)°, Z = 2. The structure was solved by direct methods and refined anisotropically to R = 0.054 for 1 768 unique observed reflections. Crystal packing is stabilized by van der Waals forces and partly by π-π stacking interaction among naphthalene, phenyl and pyridine ring of pyridon azo dyestuff.

Photodissociation of charge transfer complexes in polyspiropyrane

The energy structure of charge transfer complexes between functional groups in the uncoloured and coloured forms has been studied in the homopolymer poly-1-(β-methacryloyxyethyl)-3,3-dimethyl-6-nitrospiro (indoline-2,2′ - [2H-1] benzopyrane). These are contact complexes since thery have their own optical absorption band, but the degree of charge transfer in them approximates to zero in the ground state and to unity in the excited state. The excited singlet level is dissociative. The dissociation products of the complexes, namely, ion radicals, are annihilated by a first order law after illumination is terminated, undergoing recombination in pairs. From the way in which the rate constant for recombination varies with temperature, it has been established that the potential barrier to recombination is 0·164 eV.

Structure of Charge-transfer Complexes

Structure of Charge-transfer Complexes