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 ...
Green to highly transmissive switching multicolored electrochromes: Ferrocene pendant group effect on electrochromic properties
Ozdemir, Serife; BALAN, Abidin; BARAN, Derya; Doğan, Özdemir; Toppare, Levent Kamil (Elsevier BV, 2011-02-01)
Two new quinoxaline and ethylenedioxythiophene (EDOT) based polymers: poly(5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(phenyll)-3-ferrocenylquinoxaline) (P1) and poly(5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-di(naphthalen-2-yl) quinoxaline) (P2) were synthesized and characterized in terms of their electrochemical and spectroelectrochemical properties. The polymers were both p and n-type dopable. The polymers can be switched between green and transparent states during p-doping/dedoping....
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...
Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes
Türker, Burhan Lemi; Gumus, Selcuk (Informa UK Limited, 2010-01-01)
The Si-phenyl derivatives of 1-, 2-, 9-silaanthracenes have been subjected to theoretical analysis with density functional theory (B3LYP/6-31G(d)) to obtain their molecular orbital properties. 2- silaanthracene has been found to be thermodynamically the most stable derivative among the trio. Moreover, the effects of the position of the Si substitution and phenyl attachment on the aromaticity of the parent anthracene have been investigated by NICS calculations at ring centers. The structures have been found ...
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.