On the spectroscopic analyses of 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP): A comparative experimental and computational study

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• 作者：M.A.M. El-Mansy^a ; ^{mohamed_mansy878@yahoo.com} ; M.S. El-Bana^b ; S.S. Fouad^b
• 关键词：DFT/B3LYP ; HOMO-LUMO energy gap ; DOS ; NLO ; MEP
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：176
• 期：Complete
• 页码：99-105
• 全文大小：899 K
• 卷排序：176

文摘

HPHP structure has been investigated using DFT/B3LYP/6-311G(d,p). HPHP shows a good nonlinear optical (NLO) response. Effect of UV radiation on physical properties on HPHP Irradiated HPHP possesses anomalous Zeeman like effect. HPHP has high applicability to be used in modern photovoltaics and spintronics.