Endohedrally palladium doped Si-60-ZINDO/1 treatment

Türker, Burhan Lemi
Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 molecule structurally and quantum chemically by using ZINDO/1 (RHF) type semiempirical approach. The results indicate that donor-acceptor type pi -interaction between the Pd atom and Si-60 cage should occur, thus the dopant atom causes some geometry distortions and affects the molecular orbitals of Si-60.


Endohedrally halogen and interhalogen substituted C-70-AM1 study
Türker, Burhan Lemi (2002-12-09)
C-70 structure having a certain halogen (Cl-2, Br-2, I-2) or interhalogen molecule (BrCl, ICl, IBr) as the endohedral substituent was considered for semiempirical quantum chemical calculations at the level of AMI (RHF). All the endohedrally monosubstituted systems were found to be stable (inversely related to the bulkiness of the substituent) but endothermic (directly related to the size of the substituent). Some electronic and physicochemical properties of these systems were also reported.
Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment
Türker, Burhan Lemi (Elsevier BV, 2003-05-30)
M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well.
Endohedrally hydrogen doped C58H4 vesicles - a theoretical study
Türker, Burhan Lemi (2001-08-01)
Endohedrally, various numbers (1-5) of hydrogen molecules doped C58H4 nanovesicles are considered for semiempirical molecular orbital treatment at the level of AMI(RHF) method as well as molecular mechanics calculations (MM+) to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.
Quantum-chemical treatment of the linoleic acid molecule and two of its conjugated isomers
Kurban, Sevil; ERKOÇ, Figen; Erkoç, Şakir (Wiley, 2009-10-01)
The structural, vibrational and electronic properties of die linoleic acid molecule and two of its conjugated isomers were investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and the density functional theory (B3LYP) calculations. The geometries of the considered molecules were optimized; the vibrational dynamics and the electronic properties were calculated in their ground states in the gas phase. It was found...
Diborane-tetraborane conversion in C-60 vesicles - a theoretical study
Türker, Burhan Lemi (2001-08-01)
Diborane-tetraborane conversion in a C-60 cage is theoretically considered by using AM1-RHF type semiempirical quantum chemical approach. Molecular orbital characteristics of some endohedrally boron hydride doped C-60 composite systems are investigated and the likeliness of diborane-tetraborane conversion in a C-60 vesicle for the purpose of hydrogen storage is discussed. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.
Citation Formats
B. L. Türker, “Endohedrally palladium doped Si-60-ZINDO/1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 45–49, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62373.