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A DFT study on electronic excitations, charge transfer and NLO properties of visible absorbing squaraine and thiosquaraine dyes

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Title A DFT study on electronic excitations, charge transfer and NLO properties of visible absorbing squaraine and thiosquaraine dyes
 
Creator Chetti, Prabhakar
Tripathi, Anuj
Mittal, Ritu
Chaskar, Atul
 
Subject Squaraines
Thiosquaraine
Oxy-thiosquaraines
Second hyperpolarizabilities
Diradicaloid character
 
Description 370-377
Density functional calculations have been performed to see the effect of sulfur substitution in place of oxygen at central four membered acceptor squarate ring on electronic excitations, charge transfer and second order non-linear optical properties in visible absorbing squaraines (SQ). Molecules oxy-thiosquaraines (OSQ) and thiosquaraines (SSQ) have shown red shift in absorption as compared to their corresponding SQ molecules. The lowest five electronic excitations for all the molecules have been calculated by using TDDFT method. Further, effect of electron donating and electron withdrawing groups on absorption maxima have been studied. The large red shifts in case of electron withdrawing group within the same series of molecules (SQ, OSQ and SSQ) are due to destabilization of HOMO and stabilization of LUMO levels. Charge transfers in these molecules are reported by using VMOdes. Second hyperpolarizabilities (áγñ) for these molecules are calculated by SOS method. This study may be helpful in synthesizing new C-N bonding SQ, OSQ and SSQ dyes which are further useful in NLO applications.
 
Date 2021-03-03T04:11:35Z
2021-03-03T04:11:35Z
2021-03
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/56377
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-A Vol.60A(03) [March 2021]