Positional effect of phenylene moiety on a certain perylene chromophore: A semiempirical treatment

Tuerker, Lemi
Atalar, Taner
A benzimidazole derivative of perylenetetracarboxylic-3,4,9,10 anhydride has been considered as the base system. Then, by means of annellation ( phenylene fusion) a series of nonexistent structures have been constructed. The positional effect of annellation on these systems has been analyzed theoretically by performing PM3/RHF type quantum chemical calculations. The geometries and stabilities are discussed. The theoretical electronic spectra have been produced by using ZINDO/S ( CI) type calculations and discussed.


Positional effect of nitrogen substitution on a certain perylene chromophore - A semiempirical treatment
Türker, Burhan Lemi; Gumus, Selcuk (Informa UK Limited, 2008-01-01)
The effect of aza substitution at different sites of a benzimidazole derivative of a perylenetetracarboxylic-3,4,9,10 acid is investigated theoretically. These, as yet nonexistent aza derivatives have been subjected to theoretical analysis at PM3 (RHF) type semiempirical calculations. The results indicate that all the structures are stable but endothermic. Substitution of nitrogen on the bay region of the perylene core is more favored. The electronic and vibrational spectra have also been computed.
KUCUKYAVUZ, Z; BAYSAL, BM (Elsevier BV, 1991-01-01)
A method for evaluating the dipole moments of copolymers in relation to the distribution of polar unit sequences is proposed. Experimental data on the synthesis and dipole moments of styrene-p-chlorostyrene and styrene-p-methoxystyrene copolymers were used to calculate the effective dipole moment of a polar unit in a copolymer. For this purpose, we assumed the following effective moment values for the corresponding polar unit sequences along the copolymer chains: when both of the nearest neighbours are pola...
Tuning of the neutral state color of the pi-conjugated donor-acceptor-donor type polymer from blue to green via changing the donor strength on the polymer
Tarkuc, Simge; Udum, Yasemin Arslan; Toppare, Levent Kamil (Elsevier BV, 2009-07-17)
Two donor-acceptor-donor types of T-conjugated monomers were synthesized using Stille coupling reaction. Both monomers were found to produce electroactive polymers upon electrochemical oxidation. The effects of different donor substituents on the polymers' electrochemical and spectroelectrochemical properties were examined. Optical characterization revealed that the band gaps of poly(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(2,3-dihydrobenzo[b][1,4]dioxin-7-yl)-5,8-di(thiophen-2-yl)quinoxaline) (PDBQTh) an...
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...
Design and Synthesis of Pyrrolotriazepine Derivatives: An Experimental and Computational Study
Menges, Nurettin; Sari, Ozlem; Abdullayev, Yusif; Erdem, Safiye Sag; Balcı, Metin (American Chemical Society (ACS), 2013-06-07)
The pyrrole derivatives having carbonyl groups at the C-2 position were converted to N-propargyl pyrroles. The reaction of those compounds with hydrazine monohydrate resulted in the formation of 5H-pyrrolo[2,1-d][1,2,5]-triazepine derivatives. The synthesis of these compounds was accomplished in three steps starting from pyrrole. On the other hand, attempted cyclization of a pyrrole ester substituted with a propargyl group at the nitrogen atom gave, unexpectedly, the six-membered cyclization product, 2-amin...
Citation Formats
L. Tuerker and T. Atalar, “Positional effect of phenylene moiety on a certain perylene chromophore: A semiempirical treatment,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 1–14, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64757.