Theoretical study on the structure and UV–visible spectrum of pyridine–chloranil charge-transfer complex

2006 ◽  
Vol 778 (1-3) ◽  
pp. 69-76 ◽  
Author(s):  
Zun-Yun Li ◽  
Hai-Long Wang ◽  
Tian-Jing He ◽  
Fan-Chen Liu ◽  
Dong-Ming Chen
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Charge Transfer Complex ◽  
Visible Spectrum ◽  
Uv Visible

Gelification Effects on the Structure and Birefringence of Charge Transfer Complex Terthiophene Bisililated – TCNQ Hybrid Materials

2006 ◽  
Vol 517 ◽  
pp. 257-261
Author(s):  
N. Kancono ◽  
H.B. Senin
Keyword(s):  
Charge Transfer ◽  
Detection Limit ◽  
Hybrid Materials ◽  
Vibrational Spectra ◽  
Lamellar Structure ◽  
Radical Anion ◽  
Charge Transfer Complex ◽  
Visible Spectrum ◽  
Charge Transfer Complexes

Charge transfer complexes (CTC) can be readily introduced into materials by cohydrolysis-copolymerisation of bis-silylated ter-thiophenes as precursors with TMOS and TEOS in the presence of TCNQ. CTC formation is shown in the visible spectrum of the xerogel by the band at 850 nm characteristic of the TCNQ·- radical anion. Vibrational spectra have shown that strong vibration of C≡N bond at 2184, 2120 and 1595 cm-1 as peaks characteristics of CTC. The CTC bands are weak and the complex is easily destroyed by washing with acetone, which removes the TCNQ. The gelification effect of the charge transfer complexes on the hybrid materials of 2,5’’- bis(trime thoxysilyl)terthiophene/TCNQ/ TMOS showed that the peak with distance of more than 11.68 Å, formed by precursors and matrices, as a lamellar structure. The birefringence of xerogel BTS3T in presence of alkoxysilane showed that the value is near the detection limit of 0.1 – 0.4 x 10-3, which is weaker than BTS3T / THF with the birefringence value of 4.5 x 10-3.

Experimental and theoretical study of charge-transfer complex hybrid polyimide membranes

2013 ◽  
Vol 52 (4) ◽  
pp. 293-298 ◽  
Author(s):  
Masamichi Nishihara ◽  
Liana Christiani ◽  
Aleksandar Staykov ◽  
Kazunari Sasaki
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Charge Transfer Complex ◽  
Complex Hybrid ◽  
Polyimide Membranes

The electrophilic substitution reaction of the dithionitronium cation [SNS]+ with benzene

1998 ◽  
Vol 76 (8) ◽  
pp. 1220-1231 ◽  
Author(s):  
Scott Brownridge ◽  
Jack Passmore ◽  
Xiaoping Sun
Keyword(s):  
Charge Transfer ◽  
Substitution Reaction ◽  
Electrophilic Substitution ◽  
Charge Transfer Complex ◽  
Electrophilic Aromatic Substitution ◽  
Blue Color ◽  
Electrophilic Substitution Reaction ◽  
Nmr Studies ◽  
Liquid Sulfur ◽  
Uv Visible

The compound [SNS]+([SNS][AsF6]) reacts with benzene in liquid sulfur dioxide to give orange-, blue-, and then purple-colored solutions. The assignment of the orange color to a molecule-ion charge-transfer complex [C6H6·SNS]+ is supported by the linear dependence of the ionization potential of the arenes (C6H6, C6HMe5, C6H5But, C6HMe5) and the energy of the charge-transfer absorption of freshly prepared arene-[SNS][AsF6] mixtures in liquid SO2 solution. Variable-temperature multinuclear NMR studies of the reactions of [SNS][AsF6] and [SNS][Sb2F11] with benzene are consistent with the blue color being due to a sulfur protonated substitution product [C6H5(S2N)H]+, providing the first example of a CH electrophilic substitution reaction of SNS+. The geometries calculated at the RHF/6-31G' level for [C6H5(SNS)H]+, the isomeric [C6H5NSSH]+, and [C6H5N(S)SH]+, together with NMR data, support [C6H5(SNS)H]+(i.e., suggest S, not N, is attached to the ring) as the structure of the cation. The electrophilic aromatic substitution reaction of [SNS]+ and benzene is also supported by NMR studies of [SNS][AsF6] and other arenes (e.g., C6HMe5) in SO2 solution. The UV-visible spectrum of [SNS]+ ([SNS][AsF6]) in liquid SO2 is reported, and the absorption ( lamda = 406 nm, epsilon = 80) responsible for the yellow color is assigned to the [SNS]+ HOMO-LUMO transition. Evidence is also presented for the formation of a molecule-ion charge-transfer complex between 5-methyl-1,3,2,4-dithiadiazolium and hexamethylbenzene in liquid SO2, the first dithiadiazolium charge-transfer complex.Key words: UV-visible, charge transfer, dithionitronium, benzene, electrophilic substitution.

TTF derivative of 2,5-aromatic disubstituted pyrroles, experimental and theoretical study

2016 ◽  
Vol 1819 ◽  
Author(s):  
Lioudmila Fomina ◽  
Christopher León ◽  
Montserrat Bizarro ◽  
Alejandro Baeza ◽  
Victoria Gómez-Vidales ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Charge Transfer Complex ◽  
Theoretical Calculations ◽  
Organic Conductors ◽  
Charge Transfer Complexes ◽  
New Materials ◽  
Research Groups ◽  
Molecular Adduct ◽  
Object Of Study

ABSTRACTIn the last decades the interest in organic conductors has growth, so they have become the object of study of many research groups that are interested in developing new materials with important conducting properties. The charge transfer complexes (CTC) represent an important kind of organic conductors, because they exhibit high conductivity values, as well as versatility for their design.In this work, the charge transfer complex (CTC) formed by substituted pyrrole and tetrathiofulvalene (TTF) was obtained by means electrochemical synthesis, the resultant colored mix was characterized by Mass spectrometry, NMR and EPR studies, its intrinsic electronic behavior was measured by a four point probe method, besides theoretical calculations were carried out on the possible structures of the resultant molecular adduct. All the results show that there is a net transfer of an electron between both organic moieties in a solution giving place to a semiconductor species.

scholarly journals High-resolution infrared spectroscopy of the charge-transfer complex [Ar–N2]+∙: A combined experimental/theoretical study

2005 ◽  
Vol 123 (14) ◽  
pp. 144305 ◽  
Author(s):  
H. Verbraak ◽  
J. N. P. van Stralen ◽  
J. Bouwman ◽  
J. S. de Klerk ◽  
D. Verdes ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Charge Transfer ◽  
High Resolution ◽  
Theoretical Study ◽  
Charge Transfer Complex
Sign in / Sign up

Export Citation Format

Share Document