Endohedrally halogen and interhalogen substituted C-70-AM1 study

Türker, Burhan Lemi
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 palladium doped Si-60-ZINDO/1 treatment
Türker, Burhan Lemi (2001-07-16)
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 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.
Enantioselective direct aldol reactions promoted by phosphine oxide aziridinyl phosphonate organocatalysts
Doğan, Özdemir (2015-12-15)
A series of phosphine oxide based chiral Lewis bases were screened as organocatalysts for silicon tetrachloride mediated direct asymmetric aldol reactions between cyclohexanone and various aromatic aldehydes. One of the phosphine oxide-aziridinyl phosphonate POAP-A Lewis bases formed the aldol products in up to 75% yield and with 65% ee.
Epoxidation reactions of small alkenes on catalytic surfaces
Kurnaz, Emine; Önal, Işık; Department of Chemical Engineering (2011)
Propylene epoxidation reaction was investigated on catalytic surfaces of chlorinated copper(I) oxide and ruthenium(IV) oxide using periodic density functional theory (DFT). Cu2O(001) and (110) surface of RuO2 was selected to generate chlorinated surfaces to be used in the study. Besides epoxidation, other reactions that compete with epoxidation were also studied such as formations of allyl-radical, acrolein, acetone on chlorinated Cu2O(001) and formations of propionaldehyde, allyl-radical and acetone on chl...
Eigensolution, expectation values and thermodynamic properties of the screened Kratzer potential
Ikot, A. N.; Okorie, U. S.; Sever, Ramazan; Rampho, G. J. (Springer Science and Business Media LLC, 2019-08-12)
Within the framework of non-relativistic quantum mechanics via the Nikiforov-Uvarov (NU) method, we obtained the energy eigenvalues and the corresponding normalized eigenfunctions of a newly proposed screened Kratzer potential for lithium hydride (LiH) and hydrogen chloride (HCl) diatomic molecules. With the help of the Hellman-Feynman theorem, the expressions for the expectation values of the square of inverse of position, r(-2), inverse of position, r(-1), kinetic energy, T, and square of momentum, p(2), ...
Citation Formats
B. L. Türker, “Endohedrally halogen and interhalogen substituted C-70-AM1 study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 107–111, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62286.