Endohedral zinc doped Si-60 - AM1 treatment

Türker, Burhan Lemi
Endohedrally Zn and Zn2+ doped Si-60 structures, Zn@Si-60 and Zn2+@Si60, are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The calculations reveal that these structures should be stable but highly endothermic. The dopants, Zn and Zn2+, undergo some interactions with the Si-60 cage causing some geometry distortions and affecting the molecular orbitals.


Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2
Türker, Burhan Lemi (2001-07-30)
Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals
A theoretical study on the strong codimer of C-60 and Si-60, C58Si58
Türker, Burhan Lemi (2001-07-09)
The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties.
The effect of para-cyclophane structure on cyclacenes
Türker, Burhan Lemi (2000-02-01)
Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
Chemoenzymatic synthesis of chiral hydroxymethyl cycloalkenols
Şenocak, Deniz; Demir, Ayhan Sıtkı; Department of Chemistry (2004)
Chiral cyclic alkenols with hydroxymethyl functionality are important structural units in many biologically active natural compouds such as prostaglandins, sesquiterpene antiviral agents, pentenomycins, xanthocidin, sarkomycin, etc. 1,3-cycloalkanediones are converted into bicyclic polyoxo derivatives with formaldehyde and trioxane in the presence of Lewis acid. Selective oxidation of the bicyclic compounds by using manganese(III)acetate followed by enzyme-catalyzed kinetic resolution afforded chiral bicycl...
Enhanced reactivity in a heterogeneous oxido-peroxido molybdenum(VI) complex of salicylidene 2-picoloyl hydrazone in catalytic epoxidation of olefins
Moradi-Shoeili, Zeinab; Zare, Maryam; AKBAYRAK, SERDAR; Özkar, Saim (Springer Science and Business Media LLC, 2017-05-01)
A molybdenum(VI) oxido-diperoxido complex of salicylidene 2-picoloyl hydrazine (sal-phz) was synthesized and successfully grafted onto chloro-functionalised Fe3O4 nanoparticles. The resulting heterogeneous and magnetically recoverable nanoscale catalyst MoO3(sal-phz)/Fe3O4 was characterized by physicochemical and spectroscopic techniques. The activity of this heterogeneous catalyst for the oxidation of olefins to corresponding epoxides was efficiently increased by increasing the reaction temperature up to 9...
Citation Formats
B. L. Türker, “Endohedral zinc doped Si-60 - AM1 treatment,” ACH-MODELS IN CHEMISTRY, pp. 511–517, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62264.