Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One

• Main Authors: Toh, Pek Lan, Meepripruk, Montha, Lee, Sin Ang, Sulaiman, Shukri, Mohamed Ibrahim, Mohamed Ismail
• Format: Article
• Language: English
• Published: EDP Sciences 2015
• Subjects: LC5800-5808 Distance education.
• Online Access: http://eprints.usm.my/38619/1/Density_Functional_Theory_Investigations_on_the_Geometric_and_Electronic_Structures_of.pdf; http://eprints.usm.my/38619/; http://dx.doi.org/10.1051/matecconf/20152701003

We have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4–Azidomethyl–6–isopropyl–2H–chromen–2–one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular syst...