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

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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Bibliographic Details
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/
http://eprints.usm.my/38619/1/Density_Functional_Theory_Investigations_on_the_Geometric_and_Electronic_Structures_of.pdf

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