Ab initio and dft studies on certain eta(6)-Anthraquinone-Cr(CO)(3) complexes

Türker, Burhan Lemi
Gumus, Selcuk
eta(6)-1,2-, 1,4- and 9, 10-Anthraquinone-Cr (CO)(3) complexes are subjected to RHF/6-31 G(d, p), B3LYP/6-31 G(d) and B3LYP/6-31 G(d, p) type quantum chemical treatment. In each case the 9, 10-anthraquinone complex has been found to be more stable than the others. The least stable complexes originate from 1, 2-anthraquinone.


AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes
Tuerker, Lemi; Guemues, Selcuk (Informa UK Limited, 2006-01-01)
Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecula...
Soluble Alkyl Substituted Poly(3,4-Propylenedioxyselenophene)s: A New Platform For Optoelectronic Materials
Atak, Samed; Icli-Ozkut, Merve; Önal, Ahmet Muhtar; CİHANER, ATİLLA (Wiley, 2011-10-15)
Optical and electrochemical properties of regiosymmetric and soluble alkylenedioxyselenophene-based electrochromic polymers, namely poly(3,3-dibutyl-3,4-dihydro-2H-seleno pheno [3,4-b][1,4]dioxephine) (PProDOS-C(4)), poly(3,3-dihexyl-3,4-dihydro-2H-selenopheno[3,4-b][1,4]dioxephine) (PProDOS-C(6)), and poly(3,3-didecyl-3,4-dihydro-2H-selenopheno[3,4-b][1,4]dioxephine) (PProDOS-C(10)), are highlighted. It is noted that these unique polymers have low bandgaps (1.57-1.65 eV), and they are exceptionally stable ...
HACIOGLU, B; Akbulut, Ural; Toppare, Levent Kamil (Wiley, 1989-10-01)
Electroinitiated polymerization of acrylamide was carried out in acetonitrile–tetrabutylammonium fluoroborate by electrolytic reduction of monomer. It was shown by cyclic voltammetry that direct electron transfer from the cathode to the monomer can be achieved in this solvent–electrolyte system. Reduction peak potentials measured by cyclic voltammetry indicated that sodium salts will interfere with such a mechanism. Since the reduction peak potential of sodium salt and dimethylformamide are found to be lowe...
RZAEV, ZMO; AKOVALI, G; MEDYAKOVA, LV (Elsevier BV, 1994-01-01)
Some features of the radical copolymerization of allyl cinnamate bifunctional monomers, containing donor (allyl)-acceptor (beta-phenylacryl) double bonds in the molecule, with maleic anhydride have been revealed. The kinetic parameters of the reactions, including their complex-formation, cyclization and copolymerization constants, as well as the ratios of chain growth rates for the participation of monomeric charge-transfer complexes and free monomers, are all determined. It has been established that an alt...
Synthesis and optical properties of light-emitting π-conjugated polymers containing biphenyl and dithienosilole
LIAO, Liang; Çırpan, Ali; CHU, Qinghui; KARASZ, Frank E.; PANG, YI (Wiley, 2007-05-15)
Copolymers containing oligo(phenylene vinylene) (2.5), fluorene, and 4,4-dihexyldithienosilole (DTS) units were synthesized and characterized. The pi-conjugated monomers were joined with the palladium(0)-catalyzed Suzuki-Miyaura coupling reaction, thus forming either biphenyl- or phenyl-thiophene linkages. These polymers were photoluminescent, with the fluorescent quantum efficiency between 54 and 63% and with),lambda(max) for fluorescence at similar to 448 nm in tetrahydrofuran. The presence of 5% DTS in t...
Citation Formats
B. L. Türker and S. Gumus, “Ab initio and dft studies on certain eta(6)-Anthraquinone-Cr(CO)(3) complexes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 181–192, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57475.