Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Clicks: 377
ID: 72329
2016
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Abstract
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.
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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
http://www.degruyter.com/view/j/msp.2016.34.issue-1/msp-2016-0002/msp-2016-0002.xml?format=INT
Keywords
Ecology Therapeutics. Pharmacology Medicine Materials of engineering and construction. Mechanics of materials Aquaculture. Fisheries. Angling neurosciences. biological psychiatry. neuropsychiatry business ophthalmology finance communication. mass media

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