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
Study of the inclusive production of charged pions, kaons, and protons in pp collisions at root s=0.9, 2.76, and 7 TeV
Chatrchyan, S.; et. al. (Springer Science and Business Media LLC, 2012-10-01)
Spectra of identified charged hadrons are measured in pp collisions at the LHC for root s = 0.9, 2.76, and 7 TeV. Charged pions, kaons, and protons in the transverse-momentum range p(T) approximate to 0.1-1.7 GeV/c and for rapidities vertical bar y vertical bar < 1 are identified via their energy loss in the CMS silicon tracker. The average p(T) increases rapidly with the mass of the hadron and the event charged-particle multiplicity, independently of the center-of-mass energy. The fully corrected p(T) spec...
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...
The effect of boron substitution on cyclacenes
Türker, Burhan Lemi; Azizoglu, A (2001-01-15)
AM1-type semiempirical molecular orbital treatment was performed on the Huckel-type cyclacenes having certain number of boron atoms at the peri-positions and at the fusion sites of the arenoid rings. The effect of boron atoms is generally destabilizing in all the cases as compared to their unsubstituted cyclacene counterparts. The AM1 results revealed that certain properties of the boron-substituted cyclacenes are affected not only by the number of arenoid rings they have but also by the nature of their per...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
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: