AM1 treatment of some C60H2 and Be@C60H2 systems

Türker, Burhan Lemi
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.


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 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 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.
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.
Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study
Türker, Burhan Lemi (2002-09-27)
Regio and stereoisomers of vicinal C60H2 and Be (C60H2)-C-@ systems are considered within the framework of AM I (SCF) type semiempirical calculations. Some of their physicochemical and electronic properties are reported. In-isomers of (BeC60H2)-C-@ structure after the geometry optimization yields quasi (BeC60H2)-C-@ structure.
Citation Formats
B. L. Türker, “AM1 treatment of some C60H2 and Be@C60H2 systems,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 139–143, 2002, Accessed: 00, 2020. [Online]. Available: