Theoretical studies of molecular structure, spectroscopic, electronic and NLO investigations of Oxamyl

Öz

The optimized geometrical structures, harmonic vibrational wavenumbers, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), molecular surfaces, and nonlinear optical (NLO) parameters [mean polarizability <α>, the anisotropy of the polarizability á∆αñ, and the mean first-order hyperpolarizability <β >] of oxamyl [N,N-dimethyl-2-methylcarbamoyloxymino-2-(methylthio) acetamide] been investigated by the Hartree-Fock (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set.

Anahtar Kelimeler

• N
• N-dimethyl-2-methylcarbamoyloximino-2-(dimethylsulfanyl)acetamide
• DFT
• HF
• VEDA
• Nonlinear optical (NLO) parameters

Oksamil molekülünün moleküler yapısının, spektroskopik, elektronik ve NLO özelliklerinin teorik olarak incelenmesi

Öz

6-311++G(d,p) temel seti ile yoğunluk fonksiyonu teorisi (DFT/B3LYP) ve Hartree-Fock (HF) metodları kullanılarak geometrik parametreleri (bağ uzunlukları ve bağ açıları), harmonik titreşim dalga sayıları, en yüksek dolu moleküler orbital (HOMO) ve en düşük boş moleküler orbitallerin (LUMO) enerjileri, elektronik özellikleri (toplam enerji, dipol moment, elektronegativite, kimyasal sertlik ve yumuşaklık), moleküler yüzeyler, ve doğrusal olmayan optik (NLO) parametreleri [kutuplanabilirlik < >, yönelime bağlı kutuplanabilirlik á∆αñ, ve statik yüksek mertebe kutuplanabilirlik < >] Gaussian 09W programı kullanılarak incelendi.

Anahtar Kelimeler

• N
• N-dimetil-2-methilkarbamoyloksimino-2-(dimetilsulfanil) asetamid
• DFT
• HF
• VEDA
• doğrusal olmayan optik (NLO) parametreleri

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