AM1 treatment of some C60H2 and Be@C60H2 systems

Date

2002-07-26

Author

Türker, Burhan Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

128
views

0
downloads

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.

Subject Keywords

AM1 calculations, Be@C60H2, Hydrofullerenes, Hydrogenation, C60H2

URI

https://hdl.handle.net/11511/62391

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00166-5

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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: https://hdl.handle.net/11511/62391.