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

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...

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Main Authors: Toh, Pek Lan, Meepripruk, Montha, Lee, Sin Ang, Sulaiman, Shukri, Mohamed Ibrahim, Mohamed Ismail
格式: Article
语言:English
出版: EDP Sciences 2015
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在线阅读: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
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