Spectroscopic and DFT approach for structure property relationship of red emitting rhodamine analogues: A study of linear and nonlinear optical properties
Autor: | Ibrahim A. Alswaidan, Nagaiyan Sekar, Amol G. Jadhav, Lydia Rhyman, Ponnadurai Ramasami |
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Rok vydání: | 2018 |
Předmět: |
Band gap
Chemistry Substituent Hyperpolarizability 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Triphenylamine 01 natural sciences Biochemistry 0104 chemical sciences Rhodamine chemistry.chemical_compound Polarizability Physical chemistry Density functional theory Amine gas treating Physical and Theoretical Chemistry 0210 nano-technology |
Zdroj: | Computational and Theoretical Chemistry. 1131:1-12 |
ISSN: | 2210-271X |
Popis: | Linear and nonlinear optical (NLO) properties of triphenyl fused rhodamine analogues were estimated by spectroscopic based mathematical calculations and compared with computed values using density functional theory (DFT) calculations. Various Global hybrids (GHs) and range separated hybrids (RSHs) were utilized for reliable estimations of NLO properties. Spectroscopic based mathematical calculations of polarizability (αCT), first order hyperpolarizability (βCT) and second order hyperpolarizability (γ) were performed in varying polarity solvents. Spectroscopic based mathematical calculted αCT, βCT and γ values are found to have much closer agreement with the DFT computed values obtained by using RSHs. Comparative analysis of αCT, βCT and γ values suggested that these values increases with the increase of triphenylamine substitutions. Moreover, αCT, βCT and γ values increase with decreasing HOMO-LUMO band gap for all the dyes. N-[9-(isobenzofuran-1(3H)-one)-6-(dipnenylamino)-xanthene]-N-diphenyl amine having bis-triphenylamine substituent showed the largest NLO response among all analogues dyes. |
Databáze: | OpenAIRE |
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