Journal
STRUCTURAL CHEMISTRY
Volume 25, Issue 3, Pages 715-731Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-013-0325-y
Keywords
Cyclopentadithiophene derivatives; Absorption and emission spectra; Nonlinear optical property; Charge transport property; Ionic state property
Funding
- Department of Science and Technology (DST), India
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Density functional theory calculations were carried out to investigate the structural and opto-electronic properties of cyclopenta[2,1-b:3,4-b']dithiophene (CPDT) derivatives. The ground state, cationic and anionic geometries of cyclopentadithiophene derivatives were optimized at B3LYP/6-311G(d,p) level of theory. Based on these geometries, ionic state properties such as ionization potentials, electron affinities, hole extraction potential, and electron extraction potential of cyclopentadithiophene derivatives have been calculated. The charge transfer integral, spatial overlap integral, and site energy were calculated from the matrix elements of Kohn-Sham Hamiltonian. Computed results show that the mobility of charge carriers in CPDT derivatives is strongly affected by the substitution of electron withdrawing group at bridge-head and alpha-positions. The excited state geometry of CPDT derivatives were optimized using configuration interaction singles method. On the basis of ground and excited states geometry, absorption and emission spectra of cyclopentadithiophene derivatives were calculated using the time-dependent density functional theory method. It has been observed that the substitution of EWG in cyclopentadithiophene core alters the absorption and emission spectra. The nonlinear optical property of CPDT derivatives have been studied through computed static polarizability and first hyperpolarizability.
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