Some endohedrally carbon doped C-60 systems: AM1 treatment

Türker, Burhan Lemi
Endohedrally carbon doped C-60 systems, nC@C-60, with n = 1, 5, 10, 15 as well as [C@C-60](+2) and [5C@C-60](+2) forms have been subjected to AM I (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented.


Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study
Türker, Burhan Lemi (Elsevier BV, 2002-01-31)
Endohedrally various numbers (n = 1-5) of hydrogen molecules doped Be@C-60 systems, (Be + nH(2))@C-60 are considered for semiempirical molecular orbital treatment at the level of AM1(RHF) method to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. The calculations revealed that in the case of n = 5, one of the hydrogen molecules undergoes a kind of hydridic interaction with Be atom to form quasi BeH2 structure.
Theoretical investigation of hydroxytyrosol and its radicals
Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05)
The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
The strong dimer of Ge-60, Ge-116
Türker, Burhan Lemi (Elsevier BV, 2004-03-01)
The strong dimer of Ge-60, Ge-116, is considered for MNDOd and AM1 type semiempirical quantum chemical calculations within the limitations of restricted Hartree-Fock formalism. Both methods predict this, yet non-existent, structure to be stable but highly endothermic. Some geometrical and quantum chemical data are presented.
The ortho- to meta- isomerization of dicarba-closo-dodecaborane
Türker, Burhan Lemi (Elsevier BV, 2003-08-01)
By means of AMI(RHF) type semiempirical quantum chemical calculations, the conversion of ortho- dicarba-closododecaborane to its meta- isomer is throughly investigated by considering two intermediate structures previously proposed.
Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2001-07-16)
The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained.
Citation Formats
B. L. Türker, “Some endohedrally carbon doped C-60 systems: AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 25–31, 2004, Accessed: 00, 2020. [Online]. Available: