1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C-70-A Theoretical Study

Date

2009-04-01

Author

Türker, Burhan Lemi
Gumus, Selcuk

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

278
views

0
downloads

In the present study, the molecular orbital properties of 1,3-dipolar cycloaddition products of 1-methyl-3-oxidopyridinium betaine with C-70 have been investigated theoretically at the level of PM3 (RHF) type semi empirical quantum chemical calculations and then single point DFT calculations were performed for the energies. The betaine acts as a 4 pi-component across its 2,6-positions and certain C=C bonds of C-70 act as 2 pi-component in the 1,3-dipolar cycloadditions considered presently. Various cycloadducts are structurally possible because C-70 structure possesses 8 different 2 pi-components, therefore 8 different pairs of reaction termini exist. The results indicate that, the cycloadducts (including regioisomers) formed with [6, 6]-type double bond are more stable and less endothermic than adducts formed with the [5, 6]-type with some exceptions. Some structural, spectral and physicochemical properties of these cycloadducts have also been studied.

Subject Keywords

Electrical and Electronic Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Computational Mathematics

URI

https://hdl.handle.net/11511/62512

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2009.1120

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring Onay, Aytun Koyuncular; Erkoç, Şakir (American Scientific Publishers, 2009-04-01) Hydrogen storage capacity of carbon nanotubes with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite substitutional doping increases the hydrogen storage capacity of carbon nanotubes.
Investigation of Metal and Non-Metal Doped Dimer and Trimer C-60 Fullerene Chains as Prospective Spin Cluster Qubits Polad, S.; Erkoç, Şakir (American Scientific Publishers, 2011-04-01) We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C60 fullerene dimers and trimers with different spin multiplicities using hybrid density functional theory (DFT) at the B3LYP/6-31G level of theory. Natural population analysis and Mulliken population analysis show that non-metal elements (N, P) inside the C60 fullerene dimers and trimers are well isolated and preserve their electronic structures while charge transf...
Structural Properties of ZnO Nanoparticels and Nanorings: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-06-01) Structural properties of zinc oxide (ZnO) nanoparticles and nanorings have been investigated by performing both equilibrium and nonequilibrium classical molecular dynamics simulations at various temperatures. An atomistic potential energy function has been used to represent the interactions among the atoms. It has been found that ZnO nanostructures undergo a structural change depending on temperature and different models. ZnO nanorings change into rod like structures with the effect of temperature. On the o...
The electronic structure of a quantum well under an applied electric field Sari, H; Ergun, Y; Sokmen, I; Tomak, Mehmet (Elsevier BV, 1996-01-01) The effects of an applied electric field on quantum well subband energies are calculated variationally within the effective mass approximation for model potential profiles. The concept of a quasi-bound state is examined critically. For higher electric field values it is shown that the quasi-bound state approximation for the ground and first excited state of the electron, and for the ground state of the hole is valid. (C) 1996 Academic Press Limited
Molecular Dynamics Simulations of Zinc Oxide Nanostructures Under Strain: I-Nanoribbons Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-01-01) Structural properties of zinc oxide nanoribbons have been investigated by performing classical molecular dynamics simulations. Atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, namely 1 K and 300 K. It has been found that strained ZnO nanostructures undergo a structural change depending on temperature and geometry.

Citation Formats

B. L. Türker and S. Gumus, “1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C-70-A Theoretical Study,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 873–879, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62512.