Call for Papers : Volume 15, Issue 04, April 2024, Open Access; Impact Factor; Peer Reviewed Journal; Fast Publication

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Theoretical study of the effects of solvents on global properties of ddq

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DDQ is widely used as a - acceptor for the preparation of organic charge transfer. In this paper the effect of ten solvents on the ground state of DDQ has been reported. DFT calculations have been done on the Schrodinger software and the effect of solvents have been theoretically calculated with the help of Poisson-Boltzmann solver. The solvation energy, chemical potential, hardness, electrophilicity, HOMO-LUMO gap and the picture of the HOMO and LUMO of DDQ in the ground state in the solvents have been reported.

Author: 
Srivastava, K. K., Shubha Srivastava, Md. Tanweer Alam and Rituraj
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