PM3 treatment of some endohedrally Mg doped C60H2 systems

Date

2002-12-09

Author

Türker, Burhan Lemi

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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 substituent, Mg.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62255

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00568-7

Collections

Department of Chemistry, Article

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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.
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 certain catenanes having cyclacenes and cyclotriacontene units Türker, Burhan Lemi (Elsevier BV, 2001-11-16) 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.
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.
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.

Citation Formats

B. L. Türker, “PM3 treatment of some endohedrally Mg doped C60H2 systems,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 135–141, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62255.