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

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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 system...

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Bibliographic Details
Main Authors: Toh Pek–Lan, Meepripruk Montha, Ang Lee Sin, Sulaiman Shukri, Mohamed–Ibrahim Mohamed Ismail
Format: Article
Language:English
Published: EDP Sciences 2015-01-01
Series:MATEC Web of Conferences
Online Access:http://dx.doi.org/10.1051/matecconf/20152701003

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