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

Yıl 2017, Cilt: 19 Sayı: 2, 99 - 115, 29.09.2017

Aslı Eşme

https://doi.org/10.25092/baunfbed.340553

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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