The Structure Analysis by DFT and X-ray Diffraction

The Structure Analysis by DFT and X-ray Diffraction

Investigation of the Structure of C15H16N2O2 by DFT and X-ray Diffraction

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In this book, N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide is synthesised and its the single crystal structure is investigated by the X-ray diffraction technique. And also, the experimental IR spectra of the molecular structure is obtained by the spectroscopic method. The molecular structures of the crystal structure using X-ray results are optimized by using the Density Functional Theory (DFT) from computational chemistry methods. B3LYP hybrid functions for DFT and different basis sets (6-31G, 6-311G and 6-311G(d, p)) have been selected to achieve the optimized results in the th...