• P. Sakthivel
• K. Periyasamy
• I. Ragavan
• P.M. Anbarasan

Quantum chemical calculations can provide information about geometrical and electronic structure at a detailed level. The calculation of polarizability and hyperpolarizability reveals the NLO of the system. In this chapter a nitrile dye sensitizer 4AP2CN (CAS Number: 98139-15-2) is selected for our study. Its linear formula is C6H5N3 and molecular weight is 119.12400 [g/mol]. The performance of this metal free 4AP2CN dye that can be used in DSSC is studied and results are discussed.

Electronic Structures and Charges; spectral (IR and Raman) analysis and NLO properties

"Geometries, Electronic Structures and Vibrational Spectral Studies of 4-Aminopyridine-2-Carbonitrile (4AP2CN) Dye Using Quantum Chemical Calculations for Dye Sensitized Solar Cells", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.180-195, June 2019, Available :http://www.jetir.org/papers/JETIR1906Q26.pdf

"Geometries, Electronic Structures and Vibrational Spectral Studies of 4-Aminopyridine-2-Carbonitrile (4AP2CN) Dye Using Quantum Chemical Calculations for Dye Sensitized Solar Cells", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp180-195, June 2019, Available at : http://www.jetir.org/papers/JETIR1906Q26.pdf