AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56

Date

2004-07-26

Author

Türker, Burhan Lemi
Gumus, S

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Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62601

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.036

Collections

Department of Chemistry, Article

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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 (Be plus nH(2)) @C-70 systems Türker, Burhan Lemi (Elsevier BV, 2004-01-23) AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak.
AM1 treatment of phenylboronic acid esters of glycerol Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the resp...
PM3 treatment of some endohedrally Se and H-2 doped C-60 systems Türker, Burhan Lemi (Elsevier BV, 2005-03-17) Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.

Citation Formats

B. L. Türker and S. Gumus, “AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 21–25, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62601.