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 system...

Full description

Bibliographic Details
Main Authors: Ang, L.S (Author), Guojian C. (Author), Meepripruk, M. (Author), Mohamed-Ibrahim, M.I (Author), Muhammad Y. (Author), Sulaiman, S. (Author), Toh, P.-L (Author)
Format: Article
Language:English
Published: EDP Sciences 2015
Subjects:
Atoms
B3LYP density functional
Carbon
Density functional theory
Electronic properties
Electronic structure
Experimental values
First-principle density-functional theories
Geometrical property
Geometry
Geometry optimization
Local energy minima
Mulliken atomic charges
Optimized geometries
Online Access:View Fulltext in Publisher
View in Scopus

Internet

View Fulltext in Publisher
View in Scopus

Similar Items