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Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene

โœ Scribed by R. Gayathri; M. Arivazhagan


Book ID
113880440
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
884 KB
Volume
81
Category
Article
ISSN
1386-1425

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Vibrational spectroscopy investigation u
โœ Li Xiao-Hong; Zhang Xian-Zhou ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 298 KB

Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of 2,4,6-trinitrophenol (TNP, C 6 H 3 N 3 O 7 ) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) metho