Quantum chemical characterization of 2-(2-hydroxy-5-methoxy-3-nitrobenzylidene)-N-methylhydrazine-1-carbothioamide molecule

Öz

In this study, the geometric structure of 2-(2-hydroxy-5-methoxy-3-nitrobenzylidene)-N-methylhydrazine-1-carbothioamide (SL) molecule was optimized using Gaussian 09W software in the ground state. The results of the optimized molecular structure were presented. It was compared to the X-ray diffraction data. The theoretical harmonic vibrational wavenumbers of SL molecule were calculated and its values were compared with experimental values. The experimentally and the calculated values were found to be in good agreement. SL molecule was characterized by UV-visible spectral studies for the optical transmission. Also, ¹H and ¹³C NMR chemical shifts values, nonlinear optical analysis, the frontier molecular orbital energies, molecular surfaces, Mulliken charges and atomic polar tensor based charges were investigated. All theoretical calculations were calculated by using LanL2DZ basis set B3LYP and HSEH1PBE density functional theory method.

Anahtar Kelimeler

• B3LYP,HSEH1PBE,NMR

2- (2-hidroksi-5-metoksi-3-nitrobenziliden)-N-metilhidrazin-1-karbotioamid Molekülünün Kuantum Kimyasal Karakterizasyonu

Öz

Bu çalışmada, 2-(2-hidroksi-5-metoksi-3-nitrobenziliden)-N-metilhidrazin-1-karbotioamid (SL) molekülünün geometrik yapısı taban durumunda Gaussian 09W programı kullanılarak optimize edilmiştir. Optimize edilen moleküler yapının sonuçları sunuldu. X-ışını kırınımı sonuçları ile mukayese edildi. SL molekülünün teorik harmonik titreşimsel dalga boyları hesaplandı ve deneysel değerlerle karşılaştırıldı. Deneysel değerler ve hesaplanan değerler birbiri ile uyum içerisinde bulunmuştur. SL molekülü, optiksel geçişler için UV-görünür spektral çalışmalar ile karakterize edilmiştir. Ayrıca, ¹H ve ¹³C NMR kimyasal kayma değerleri, doğrusal olmayan optik analizi, sınır moleküler yörünge enerjileri, moleküler yüzeyler, Mulliken yükü ve atomik polar tensör bazlı yükler incelenmiştir. Tüm teorik hesaplamalar LanL2DZ temel seti ile B3LYP ve HSEH1PBE yoğunluk fonksiyonel teorisi (DFT) yöntemi kullanılarak hesaplanmıştır.

Anahtar Kelimeler

• B3LYP,HSEH1PBE,NMR

Kaynakça

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