AM1 treatment of Huckel type cyclacenes

Türker, Burhan Lemi
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 monosilacyclacenes
Türker, Burhan Lemi (Informa UK Limited, 1997-01-01)
Semi-empirical molecular orbital calculations at the level of AM1 type have been performed on Huckel type monosilacyclacenes having arenoid rings (R) of 2-7. Silicon atom at the peri and fusion points of arenoid rings were separately considered for each case of R.
AM1 treatment of monogermacyclacenes
Türker, Burhan Lemi (1998-03-01)
Semi-empirical molecular orbital treatment of monogermacyclacenes of two different types has been performed at the level of AM1 type calculations. The effect of germanium substitution is found to be moderately destabilizing but it becomes less pronounced in larger systems. The heats of Formation values of these classes of structures are endothermic and exhibit cryptoannulenic effect. Also some physicochemical properties of monogermacyclacenes have been estimated.
AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units
Türker, Burhan Lemi (2002-07-26)
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 phenolsulfonephthalein
Türker, Burhan Lemi (2000-01-01)
Different forms of phenolsulfonephthalein (phenol red) were subjected to semiempirical molecular orbital treatment at the level of AM1-RHF type calculations. All the forms considered were found to be stable and exogenic. However. most of the molecular orbital characteristics of these structures are highly different from each other.
AM1 treatment of certain cyclophane-fused tetraazaporphyrins
Türker, Burhan Lemi (1999-04-01)
An AM1-type semiempirical molecular orbital treatment has been performed on certain [2(2)]-type cyclophane-fused tetraazaporphyrins. It has been found that within the isomeric set of structures the most and the least endothermic porphyrins are the ones having non-Hamiltonian and Hamiltonian cyclophane moieties respectively. On the other hand, the lowest HOMO and LUMO and the highest HOMO energies are possessed by the structures bearing Hamiltonian and non-Hamiltonian cyclophane moieties respectively, wherea...
Citation Formats
B. L. Türker, “AM1 treatment of Huckel type cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE, pp. 217–220, 1997, Accessed: 00, 2020. [Online]. Available: