PM3 treatment of certain catenanes having cyclacenes and cyclotriacontene units

Türker, Burhan Lemi
The results of PM3 (RHF) type semiempirical quantum chemical treatment of certain catenanes which consisted of all-trans cyclotriacontene shaft and the cyclacene shuttle, having R benzenoid rings (R = 6-9) were reported. The results have indicated that the cryptoannulenic effect which is the characteristic property of cyclacenes is almost lost when they are incorporated into the structures of catenanes considered. (C) 2001 Elsevier Science BN. All rights reserved.


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 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.
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.
AM1 treatment of azacyclophanes
Türker, Burhan Lemi (Elsevier BV, 2002-05-17)
AM1 type semiempirical quantum chemical calculations on various mono and diazacyclophanes having 23 and 4 phane-bridges were carried out. The results were related to the Hamiltonicity or non-Hamiltonocity of the corresponding molecular graphs.
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.
Citation Formats
B. L. Türker, “PM3 treatment of certain catenanes having cyclacenes and cyclotriacontene units,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 177–183, 2001, Accessed: 00, 2020. [Online]. Available: