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.
Highlights
Molecules containing carbon-nitrogen double bonds are prevalent in both chemical and biological contexts
The mechanism of an imine oxime in neutral aqueous solution was studied in detail in a solvent environment, using the IEFPCM continuum model
Two pathway mechanisms were proposed for this process, which consists of hydrolyzing of nppeieoH before the complex is formed (I)
Summary
Molecules containing carbon-nitrogen double bonds are prevalent in both chemical and biological contexts. Asgreater part of accuracy this, docking is frequently experimental values of molecular geometry, vibrational frequencies, atomic charges, dipole moment, to predict the binding modes of small molecules to their targeted proteins; it plays an important etc.rational [22,23,24]. We are reporting the synthesis and characterization of a new imine oxime (nppeieoH). Study, weIn areaddition, reporting using the synthesis and characterization of a new the imine oxime (nppeieoH). As having twoobserved different which are during beforethe (I)synthesis and after (II) the and its palladium(II) It was thatpathways, nppeieoH hydrolyzed of the complex is formed. Using quantum mechanical methods, the hydrolysis mechanism was initially suggested oxime as having two different pathways, which are before (I)were and after (II) the to complex (nppeieoH). This paper reports the single crystal X-ray structures of nppeieoH and [Pd(nppeieo)(ninap)]
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