Abstract
Background: Tosylate indicates to the anion of p-toluenesulfonic acid, the tosyl group is also useful as protecting group for amines, it is abbreviated as Ts or Tos.
Objective: In this study geometry optimization, infrared spectra, and some electronical properties have been achieved. Method: All the calculations have been based on the density functional theory (DFT) at the 3-21G basis set B3LYP level throughout Gaussian 09 package. Results: geometrical structure, HOMO surfaces, LUMO surfaces, contour maps, total energy, energy gap have been produced throughout the geometry optimization. Conclusion: The values of energy gap very appropriate to some electronic devices that need semiconductor energy gap approximate to (4.1eV), all molecules owe anti-ferromagnetic material properties because it have beta orbitals at energy levels, that is to say there is new available levels may be occupied.Keywords: DFT, DOS, infrared spectra, energy gap, total energy, B3LYP.
Graphical Abstract
Current Nanomaterials
Title:Electronical Properties for (CxHyZ2-NO) Nanoclusters
Volume: 2 Issue: 1
Author(s): Maged H. Muzel, Abbas S. Alwan*Mohammed L. Jabbar*
Affiliation:
- Physics Department, Science College, Thi-Qar University, Thi-Qar,Iraq
- Physics Department, Science College, Thi-Qar University, Thi-Qar,Iraq
Keywords: DFT, DOS, infrared spectra, energy gap, total energy, B3LYP.
Abstract: Background: Tosylate indicates to the anion of p-toluenesulfonic acid, the tosyl group is also useful as protecting group for amines, it is abbreviated as Ts or Tos.
Objective: In this study geometry optimization, infrared spectra, and some electronical properties have been achieved. Method: All the calculations have been based on the density functional theory (DFT) at the 3-21G basis set B3LYP level throughout Gaussian 09 package. Results: geometrical structure, HOMO surfaces, LUMO surfaces, contour maps, total energy, energy gap have been produced throughout the geometry optimization. Conclusion: The values of energy gap very appropriate to some electronic devices that need semiconductor energy gap approximate to (4.1eV), all molecules owe anti-ferromagnetic material properties because it have beta orbitals at energy levels, that is to say there is new available levels may be occupied.Export Options
About this article
Cite this article as:
H. Muzel Maged , Alwan S. Abbas *, Jabbar L. Mohammed*, Electronical Properties for (CxHyZ2-NO) Nanoclusters, Current Nanomaterials 2017; 2 (1) . https://dx.doi.org/10.2174/2405461502666170227121949
DOI https://dx.doi.org/10.2174/2405461502666170227121949 |
Print ISSN 2405-4615 |
Publisher Name Bentham Science Publisher |
Online ISSN 2405-4623 |

- Author Guidelines
- Bentham Author Support Services (BASS)
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers