PM3 treatment of some endohedrally Se and H-2 doped C-60 systems

Date

2005-03-17

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62344

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.09.030

Collections

Department of Chemistry, Article

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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...
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Citation Formats

B. L. Türker, “PM3 treatment of some endohedrally Se and H-2 doped C-60 systems,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 5–8, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62344.