అప్లైడ్ సైన్స్ పరిశోధనలో పురోగతి అందరికి ప్రవేశం

నైరూప్య

Theoretical study of the effects of solvents on the ground state of TCNQ

Theoretical study of the effects of solvents on the ground state of TCNQ

7,7',8,8'-tetracyanoquinodimethane (TCNQ) is widely used as a p- acceptor for the preparation of organic charge transfer. In this paper the effect of ten solvents on the ground state of TCNQ 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, HOMOLUMO gap and the picture of the HOMO and LUMO of TCNQ in the ground state in the solvents have been reported