Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study

Türker, Burhan Lemi
Charged models (-/+1) for MoFe cofactor of a nitrogenase system have been considered for PM3 (RHF) type semiempirical quantum chemical calculations. The stabilities of the models were calculated and it was found that negatively charged model is more stable and more exothermic than the positively charged one. The calculated vibrational spectra and some quantum chemical data are presented for the models.


Hydrogen storage capacity of Mg@C-120 system
Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2005-04-14)
The hydrogen storage capacity of single-walled and endohedrally Mg doped C-120 composite system has been investigated theoretically by semiempirical quantum chemical treatment at the level of PM3 (RHF) type calculations. The structures are found to, be stable but endothermic in nature. (7H(2)+ Mg)@C-120 structure has the smallest heat of formation value among the series of (nH(2)+Mg)@C-120 molecules considered. Some structural and physicochemical data are also reported.
Hydrogen storage capacity of Be@C-115 system
Türker, Burhan Lemi (Elsevier BV, 2005-05-20)
Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing numbe...
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.
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.
Density functional theory calculations for mercury fulminate
Turker, L; Erkoç, Şakir (Elsevier BV, 2004-12-31)
The structural and electronic properties of isolated neutral mercury fulminate molecule (C2N2O2Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state.
Citation Formats
B. L. Türker, “Charged models for the MoFe cofactor of a nitrogenase system - a PM3 study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 73–78, 2004, Accessed: 00, 2020. [Online]. Available: