Theoretical optical spectra of some [2(2)](1,4)-cyclophane fused tetraazaporphyrins

Türker, Burhan Lemi
ZINDO/S type semiempirical molecular orbital calculations were carried out on the benzo and [22](1,4)-cyclophane fused tetraazaporphyrins. The phane deck was found to be influential on UV-Vis singlet transitions causing some bathochromic shifts.


Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2
Türker, Burhan Lemi (2001-07-30)
Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals
Synthesis, characterization, and polymerization of polyether bridged thiophene and aniline derivatives
Tirkeş, Seha; Önal, Ahmet Muhtar; Department of Polymer Science and Technology (2008)
New compounds consisting of 3-thienyl and aniline units linked by polyether bridges have been synthesized and their electrochemical polymerization was performed via constant potential electrolysis and cyclic voltammetry. In the case of 3-thienyl derivatives two compounds, 1,12-di-3-thienyl-2,5,8,11-tetraoxadodecane (MI) and 1,15-di-3-thienyl-2,5,8,11,14-pentaoxapentadecane (MII) were synthesized utilizing literature methods and their corresponding polymers, poly(I) and poly(II) were prepared in an electroly...
The effect of para-cyclophane structure on cyclacenes
Türker, Burhan Lemi (2000-02-01)
Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
Microwave-assisted simultaneous novel synthesis of poly(dibromophenylene oxide)s, poly(diiodophenylene oxide)s (p), conducting(cp) and/or crosslinked (clp) and/or radical ion polymers (rip)
Çelik, Güler Bayraklı; Kısakürek, Duygu; Department of Chemistry (2007)
Microwave-assisted novel synthesis of poly(dibromophenylene oxide) or poly(diiodophenylene oxide) (P), conducting polymer (CP) and/or crosslinked polymer (CLP) and/or radical ion polymer (RIP) were achieved simultaneously from lithium, sodium or potassium 2,4,6-bromophenolate or sodium 2,4,6-iodophenolate in a very short time interval. Polymerizations were carried out by constant microwave energy with different time intervals varying from 1 to 20 min; or at constant time intervals with variation of microwav...
Theoretical investigation of melatonin and its hydroxy isomers
Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05)
The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...
Citation Formats
B. L. Türker, “Theoretical optical spectra of some [2(2)](1,4)-cyclophane fused tetraazaporphyrins,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 133–138, 2002, Accessed: 00, 2020. [Online]. Available: