Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound

Molecules

Hajar Sahebalzamani¹  Nina Khaligh¹  Shahriar Ghammamy¹  Farshid Salimi¹ 

[1] ¹Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran ²Department of Chemistry, Facutly of Science, Takestan Branch, Islamic Azad University, Takestan, Iran

关键词: isonicotinohydrazide;    DFT;    IR;    HOMO;    LUMO;   

DOI  :  10.3390/molecules16097715

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.