Theoretical Examination of the 3-[1-(5-Amino-[1,3,4]thiadiazol-2-yl)-2-(1H-imidazol-4-yl)-ethylimino]-2,3-dihydro-indol-2-one Molecule.

Abstract

The vibration frequencies, associated vibrational motions, and theoretically ideal molecular structure of the 3-[1-(5-Amino-[1,3,4]thiadiazol-2-yl)-2-(1H-imidazol-4-yl)-ethylimino]-2,3-dihydro-indol-2-one (1) molecule were investigated using the Gaussian09 software program. The theoretically ideal chemical structure of the molecule (1), its vibration frequencies and the accompanying vibration movements of the molecule were examined. Quantum chemical computations have been performed utilizing the SDD and 6-311G base set of DFT(RB3LYP) methods. The molecule was subjected to HOMO and LUMO investigations to ascertain charge transfer. The molecule's stability was investigated using NBO analysis as a function of both hyperconjugative interaction and charge delocalization. MEP was performed using a DFT technique, and anticipated infrared sensitivities and Raman activity are also reported. Both estimated DFT algorithms have comparable geometric parameters.

Keywords

• DFT
• MEP
• NBO.

3-[1-(5-Amino-[1,3,4]tiadiazol-2-il)-2-(1H-imidazol-4-il)-etilimino]-2,3-dihidro-indol-2-on Molekülün Teoriksel İncelenmesi

Öz

3-[1-(5-Amino-[1,3,4]tiadiazol-2-il)-2-(1H-imidazol-4-il)-etilimino]-2,3-dihidro-indol-2-on (1) molekülünün titreşim frekansları, ilişkili titreşim hareketleri ve teorik olarak ideal moleküler yapısı Gaussian 09 yazılım programı kullanılarak araştırıldı. Molekül (1)’in teorik olarak ideal kimyasal yapısı, titreşim frekansları ve molekülün buna eşlik eden titreşim hareketleri incelenmiştir. Kuantum kimyasal hesaplamalarını gerçekleştirmek için DFT(RB3LYP) yaklaşımlarının SDD ve 6-311G temel seti kullanıldı. Moleküldeki yük aktarımı için en yüksek dolu moleküler yörünge (HOMO), en düşük boş moleküler yörünge (LUMO) analizleri yapılmıştır. Molekülün stabilitesi, hem hiperkonjugatif etkileşimin hem de yük delokalizasyonunun bir fonksiyonu, Doğal Orbital Bağlanma (NBO) analizi kullanılarak araştırıldı. MEP, bir Yoğunluk fonksiyonel teorisi (DFT) tekniği kullanılarak gerçekleştirildi. Tahmin edilen her iki DFT algoritması da karşılaştırılabilir geometrik parametrelere sahiptir.

Anahtar Kelimeler

• Yoğunluk fonksiyonel teorisi
• Moleküler elektrostatik potansiyel
• Doğal orbital bağlanma

Kaynakça

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