Experimental and computational studies on (<Emphasis Type="Italic">Z</Emphasis>)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1<Emphasis Type="Italic">H</Emphasis>)-one |
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Authors: | Gökhan Alpaslan Mustafa Macit Ahmet Erdönmez Orhan Büyükgüngör |
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Institution: | (1) Department of Physics, Faculty of Arts & Science, Ondokuz Mayıs University, 55139 Kurupelit-Samsun, Turkey;(2) Department of Chemistry, Faculty of Arts & Science, Ondokuz Mayıs University, 55139 Kurupelit-Samsun, Turkey |
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Abstract: | The Schiff base compound (Z)-1-((4-phenylamino)phenylamino)methylene)naphthalen-2(1H)-one has been synthesized and characterized by IR, UV–Vis, and X-ray single-crystal determination. Molecular geometry from
X-ray experiment of the title compound in the ground state have been compared using the Hartree–Fock (HF) and density functional
method (B3LYP) with 6−31G(d,p) basis set. Calculated results show that density functional theory DFT and HF can well reproduce
the structure of the title compound. Using the time-dependent density functional theory (TD-DFT) and Hartree–Fock (TD-HF)
methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method
and experimental ones is determined. The energetic behavior of the title compound in solvent media has been examined using
B3LYP method with the 6−31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the title
compound decreases with increasing polarity of the solvent. In addition, DFT calculations of the title compound, molecular
electrostatic potential (MEP), natural bond orbital analysis (NBO), and non-linear optical (NLO) properties were performed
at B3LYP/6−31G(d,p) level of theory. |
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Keywords: | |
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