The linear, nonlinear optical properties and quantum chemical parameters of some sudan dyes

Yıl 2014, Cilt: 16 Sayı: 1, 47 - 75, 01.06.2014

Aslı Eşme Seda Güneşdoğdu Sağdınç

Öz

In this study, the polarizability (<α>), the anisotropy of the polarizability (<Δα>), groundstate 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-(2Methoxyphenylazo)-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), 6311G, 6-311G(d), 6-311G(d,p), 6-311G++(d,p) basis sets. Also, Eoccupied 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

Anahtar Kelimeler

Sudan dyes, nonlinear optics, hyperpolarizability, polarizability, DFT, HF

Bazı Sudan Boyalarının Lineer, Lineer Olmayan Optik Özellikleri ve Kuantum Kimyasal Parametreleri

Öz

Bu çalışmada, Sudan III (SIII) [1-({4-[(fenil)diazenil] fenil}diazenil) naftalin-2-ol], Sudan Kırmızı G (SKG) [1-(2-Metoksifenilazo)-2-naftol] ve Sudan Turuncu G (STG) [4(fenilazo)rezorsinol] moleküllerinin polarizabilite (), anizotropi polarizabilite (), taban-durum dipol moment (µ) ve birinci-derece hiperpolarizabilite (β) değerleri HartreeFock (HF) metodu ve Yoğunluk Fonksiyonel Teorisi (DFT/B3LYP) metodu ile 3-21G, 631G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6311G(d,p), 6-311G++(d,p) temel setleri kullanılarak incelendi. Ayrıca, EHOMO (en yüksek dolu moleküler orbital enerji), ELUMO (en düşük boş moleküler orbital enerji), HOMOLUMO enerji farkı (ΔE), elektron ilgisi (A), iyonizasyon potansiyeli (I), global sertlik (η), yumuşaklık (σ), elektronegatiflik (χ), kimyasal potansiyel (Pi), global elektrofilik indis (ω) değerleri araştırıldı. Tüm kuantum kimyasal parametreler, genelde, temel setlerin seçiminden bağımsızdır, ve açıkça polarizasyon ve difüz fonksiyonlarının eklenmesinden sonra etkilenmektedir

Anahtar Kelimeler

Sudan boyaları, lineer olmayan optik, hiperpolarizabilite, polarizabilite, DFT, HF

Kaynakça

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