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2014•Spectrochimica Acta Part A Molecular and Biomolecular SpectroscopyRequires access

FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

Shajo Sebastian, Mohamed I. Attia, Maha S. Almutairi, Ali A. El‐Emam, C. Yohannan Panicker, Christian Van Alsenoy

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Key concepts: Hyperpolarizability, Natural bond orbital, HOMO/LUMO, Molecule, Delocalized electron, Computational chemistry, Raman spectroscopy, Chemistry

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FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent — Research Paper | ScholarLens