Structural elucidation, spectroscopic profile, and nonlinear optical properties of 1-ethoxy-2-methoxy-4-(2-nitroethenyl) benzene: A DFT approach

An organic compound, 1-ethoxy-2-methoxy-4-(2-nitroethenyl) benzene (EMNB), was investigated using experimental and density functional theory (DFT) methods. The optimized geometry at the B3LYP/6–311++G(d,p) level shows good agreement with experimental observations. Frontier molecular orbital and TD-D...

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Auteurs principaux:	N. Sreelekshmi, S. Bushramol, C. Ravikumar
Format:	Artigo
Langue:	Inglês
Publié:	Elsevier 2026-07-01
Collection:	Results in Chemistry
Sujets:	FT-Raman DFT NBO
Accès en ligne:	http://www.sciencedirect.com/science/article/pii/S2211715626004728
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