Akademik Veri Yönetim Sistemi
Diğer, ss.47-75, 2014
In this study, the polarizability (<α>), the anisotropy of the polarizability (<Δα>), ground-state dipole moment (µ) and the first-order hyperpolarizability (β) of the Sudan III (SIII) [1-({4-[(phenyl)diazenyl] phenyl}diazenyl) naphthalen-2-ol], Sudan Red G (SRG) [1-(2-Methoxyphenylazo)-2-naphthol] and Sudan Orange G (SOG) [4-(Phenylazo)resorcinol] are studied at the Hartree-Fock (HF) and Density Functional theory (DFT/B3LYP) levels of the theory with 3-21G, 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G++(d,p) basis sets. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔE), electron affinity (A), ionization potential (I), global hardness (η), softness (σ), electronegativity (χ), chemical potential (Pi), global electrophilicity index (ω) are investigated. All quantum chemical parameters, in general, are dependent on the choice of the basis sets, and are clearly influenced after the addition of polarization and diffusion functions.