First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde

The molecular structures and electronic properties of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, C10H4Cl2O3 have been studied using Density Functional Theory (DFT) method. The calculation of geometry optimization was conducted to find the local energy minimum of C10H4Cl2O3 molecular system. The...

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Veröffentlicht in:	Applied mechanics and materials 2016-10, Vol.855 (URU International Conference on Science and Technology 2016), p.31-36
Hauptverfasser:	Meepripruk, Montha, Mohamed-Ibrahim, Mohamed Ismail, Shukri, Sulaiman, Ang, Lee Sin, Toh, Pek Lan
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic structure Computation Density functional theory Electronic structure Energy Energy gap Energy use Geometry Investigations Mathematical analysis Molecular orbitals Optimization Structural stability
Online-Zugang:	Volltext
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