Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study
Clicks: 278
ID: 72329
2016
The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP) surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO) material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.
| Reference Key |
omer2016optimizedmaterials
Use this key to autocite in the manuscript while using
SciMatic Manuscript Manager or Thesis Manager
|
|---|---|
| Authors | Ömer, Tamer;Ahmet, Sefa Atalay;Davut, Avci;Yusuf, Atalay;Erdoğan, Tarcan;K., Marchewka Mariusz; |
| Journal | materials science-poland |
| Year | 2016 |
| DOI | DOI not found |
| URL | |
| Keywords |
Citations
No citations found. To add a citation, contact the admin at info@scimatic.org
Comments
No comments yet. Be the first to comment on this article.