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<p><strong>A DFT study on Electronic Excitations, Charge Transfer and NLO Properties of Visible Absorbing Squaraine and Thiosquaraine dyes</strong></p>

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Title Statement <p><strong>A DFT study on Electronic Excitations, Charge Transfer and NLO Properties of Visible Absorbing Squaraine and Thiosquaraine dyes</strong></p>
 
Added Entry - Uncontrolled Name PRABHAKAR, CHETTI ; National Institute of Technology- Kurukshetra
CSIR
 
Uncontrolled Index Term spectroscopy, theoretical & quantum chemistry
Squaraines, Oxy-thiosquaraines, Thiosquaraine, Second hyperpolarizabilities and Diradicaloid character
 
Summary, etc. <p>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 showed 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 helpful in synthesizing new C-N bonding SQ, OSQ and SSQ dyes which are further useful in NLO applications.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-07-01 11:37:05
 
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http://op.niscair.res.in/index.php/IJCA/article/view/35034
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 3 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/35034/465508339
http://op.niscair.res.in/index.php/IJCA/article/download/35034/465508340
http://op.niscair.res.in/index.php/IJCA/article/download/35034/465508346
http://op.niscair.res.in/index.php/IJCA/article/download/35034/465508347
 
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