AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units

Türker, Burhan Lemi
AM1 type semiempirical quantum chemical calculations were carried out on model poly(p-phenylene), PPP, structures having nine phenylene units and an additional p-cyclophane moiety. The calculations were also extended to their monovalent radical cations. The position-dependent effect of cyclophane system (through bond and/or space) was investigated for each set of systems.


AM1 treatment of Huckel type cyclacenes
Türker, Burhan Lemi (1997-05-30)
Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.
AM1 treatment of azacyclophanes
Türker, Burhan Lemi (Elsevier BV, 2002-05-17)
AM1 type semiempirical quantum chemical calculations on various mono and diazacyclophanes having 23 and 4 phane-bridges were carried out. The results were related to the Hamiltonicity or non-Hamiltonocity of the corresponding molecular graphs.
AM1 treatment of some C60H2 and Be@C60H2 systems
Türker, Burhan Lemi (2002-07-26)
Vicinally hydrogenated C-60 and endohedrally beryllium-doped vicinally hydrogenated C-60 structures are considered within the framework of AM1(SCF) type semiempirical calculations. The regioisomers and stereoisomers of the hydrogenated products are compared from thermodynamic point of view. Endohedrally beryllium-atom doping has been found stable for C60H2 systems having hydrogens inside the cage.
PM3 treatment of some endohedrally Mg doped C60H2 systems
Türker, Burhan Lemi (Elsevier BV, 2002-12-09)
Semiempirical quantum chemical calculations at the level of PM3 (RHF) were carried out on the regio and stereoisomers of endohedrally magnesium doped C60H2 system, Mg@C60H2. In these systems, hydrogens occupy vicinal positions at the fusion sites of five and six membered rings or at the fusion points of two hexagons. All the structures were found to be stable but endothermic. In the case of In-56Mg@C60H2 some quasi-hydride interaction occurs between the inwardly oriented hydrogens and the endohedral substit...
AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins
Türker, Burhan Lemi (2000-09-18)
AM1-type semiempirical molecular orbital calculations at the level of RHF approach have bean performed on certain [2(2)](1,4)-cyclophane-fused tetraazaporphyrins having Be+2, Si+2, Si+4, Ge+2, Ge+4 and Zn+2 as the central ions. The geometries, stabilities and the frontier molecular orbital energies were discussed.
Citation Formats
B. L. Türker, “AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 121–126, 2002, Accessed: 00, 2020. [Online]. Available: