Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide CompoundReportar como inadecuado




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1

Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran

2

Department of Chemistry, Facutly of Science, Takestan Branch, Islamic Azad University, Takestan, Iran





*

Author to whom correspondence should be addressed.



Abstract An X-ray and a theoretical study of the structure of the isoniazid derivative N-4-dimethylaminobenzylidene-isonicotinohydrazide monohydrate 1 are reported. In this work, we will report a combined experimental and theoretical study on the molecular structure, vibrational spectra and energies of N-4-dimethylaminobenzylidene-isonicotinohydrazide monohydrate. The calculated parameters are in good agreement with the corresponding X-ray diffraction values. The FTIR spectrum in the range of 400–4000 cm−1 of N-4-dimethylaminobenzylidene-isonicotinohydrazide monohydrate has been recorded. The molecular geometry and vibrational frequencies and energies in the ground state are calculated by using the DFT B3LYP, PBE1PBE methods with 6-311G** basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The geometries and normal modes of vibrations obtained from B3LYP-PBE1PBE-6-311G** calculations are in good agreement with the experimentally observed data.

Keywords: isonicotinohydrazide; DFT; IR; HOMO; LUMO isonicotinohydrazide; DFT; IR; HOMO; LUMO





Autor: Hajar Sahebalzamani 1, Nina Khaligh 1, Shahriar Ghammamy 2,* , Farshid Salimi 1 and Kheyrollah Mehrani 1

Fuente: http://mdpi.com/



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