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: | , , , , |
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格式: | Article |
语言: | English |
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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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