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Molecules 2016, 21(1), 52; doi:10.3390/molecules21010052

Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism

1
Department of Chemistry, Faculty of Arts and Sciences, Uludag University, Bursa 16059, Turkey
2
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, Samsun 55139, Turkey
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Academic Editor: Roman Dembinski
Received: 25 November 2015 / Revised: 18 December 2015 / Accepted: 22 December 2015 / Published: 21 January 2016
(This article belongs to the Section Molecular Diversity)
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Abstract

In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(nppeieo)(ninap)]. The mechanism of the hydrolysis reaction has been theoretically investigated in detail, using density functional theory (DFT) with the B3LYP method. The vibrational and the electronic spectra of nppeieoH and its Pd(II) complex, the HOMO and LUMO analysis, Mulliken atomic charges and molecular electrostatic potential were also performed. The predicted nonlinear optical properties of both compounds are higher than those of urea. View Full-Text
Keywords: imine oxime; hydrolysis mechanism; DFT calculations; Pd(II) complex; crystal structure imine oxime; hydrolysis mechanism; DFT calculations; Pd(II) complex; crystal structure
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Kaya, Y.; Yilmaz, V.T.; Buyukgungor, O. Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism. Molecules 2016, 21, 52.

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