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

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

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 energie...

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Bibliographic Details
Main Authors: Kheyrollah Mehrani, Farshid Salimi, Shahriar Ghammamy, Nina Khaligh, Hajar Sahebalzamani
Format: Article
Language:English
Published: MDPI AG 2011-09-01
Series:Molecules
Subjects:
isonicotinohydrazide
DFT
IR
HOMO
LUMO
Online Access:http://www.mdpi.com/1420-3049/16/9/7715/

Internet

http://www.mdpi.com/1420-3049/16/9/7715/

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