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

Türker, Burhan Lemi
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.


AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60
Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-24)
Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.
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...
PM3 study on a model for hydrogenases of dinuclear iron-only
Türker, Burhan Lemi (Elsevier BV, 2003-11-17)
Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds.
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 lead styphnate and its mono ionic forms
Türker, Burhan Lemi (Elsevier BV, 2004-07-26)
Anhydrous lead styphnate, a static-electric-field-sensitive explosive material, has been considered for PM3 (UHF) type semiempirical quantum chemical calculations. Although, geometrically the neutral and the mono valent cation forms resemble each other, the mono valent anion has a distorted geometry indicating bond cleavage. Thus, explosion occurring in the electric field probably occurs via anion formation.
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: