Impact of substituents at the para position of C-Nitroso over N-Nitroso diphenylamine on static and frequency dependent nonlinear optical Properties: DFT and TD-DFT

Impact of substituents at the para position of C-Nitroso over N-Nitroso diphenylamine on static and frequency dependent nonlinear optical Properties: DFT and TD-DFT

[Display omitted] •FMO, MEP and NBO analyses of N and C-nitroso diphenylamine (DPA)•Enhanced NLO-phoric effect in case C-nitroso over N-nitroso DPA.•Substituent effect on static and dynamic NLO properties at para position.•Order of substituent effect on NLO properties: Me 

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Veröffentlicht in:Computational and theoretical chemistry 2024-07, Vol.1237, p.114636, Article 114636
Hauptverfasser: Ali Siddiqui, Zahir, More, Sandeep, Sekar, Nagaiyan
Format: Artikel
Sprache:eng
Schlagworte:
Electron donating group
Hyperpolarizabilty
Nitroso diphenylamine
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Beschreibung
Zusammenfassung:[Display omitted] •FMO, MEP and NBO analyses of N and C-nitroso diphenylamine (DPA)•Enhanced NLO-phoric effect in case C-nitroso over N-nitroso DPA.•Substituent effect on static and dynamic NLO properties at para position.•Order of substituent effect on NLO properties: Me 
ISSN:2210-271X
DOI:10.1016/j.comptc.2024.114636