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.

Efdal Çimen; Veysel Tahiroğlu

Makale detayları

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.

Yazarlar:

Efdal Çimen | Veysel Tahiroğlu

Yayıncı:

Bingol University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Türk Doğa ve Fen Dergisi Vol.13 Issue 2, pp.6-13

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001321146

pISSN:

2149-6366

Anahtar kelimeler:

Özet:

 The vibration frequencies, associated vibrational motions, and theoretically ideal molecular structure of the 3-1-5-Amino-1,3,4thiadiazol-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 DFTRB3LYP methods. The molecule was subjected to HOMO and LUMO investigations to ascertain charge transfer. The molecules 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.

 The vibration frequencies, associated vibrational motions, and theoretically ideal molecular structure of the 3-1-5-Amino-1,3,4thiadiazol-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 DFTRB3LYP methods. The molecule was subjected to HOMO and LUMO investigations to ascertain charge transfer. The molecules 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.

 The vibration frequencies, associated vibrational motions, and theoretically ideal molecular structure of the 3-1-5-Amino-1,3,4thiadiazol-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 DFTRB3LYP methods. The molecule was subjected to HOMO and LUMO investigations to ascertain charge transfer. The molecules 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.

 3-1-5-Amino-1,3,4tiadiazol-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 1in teorik olarak ideal kimyasal yapısı, titreşim frekansları ve molekülün buna eşlik eden titreşim hareketleri incelenmiştir. Kuantum kimyasal hesaplamalarını gerçekleştirmek için DFTRB3LYP 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.

Makale detayları

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.

Yazarlar:

Efdal Çimen | Veysel Tahiroğlu

Yayıncı:

Bingol University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Türk Doğa ve Fen Dergisi Vol.13 Issue 2, pp.6-13

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001321146

pISSN:

2149-6366

DFT

MEP

NBO.Yoğunluk fonksiyonel teorisi

Moleküler elektrostatik potansiyel

Doğal orbital bağlanma

Sayı

Makale detayları

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.

Yazarlar: Efdal Çimen | Veysel Tahiroğlu

Yayıncı: Bingol University

Ana Başlıklar: Fiziksel Kimya (Diğer)

Dergi: Türk Doğa ve Fen Dergisi Vol.13 Issue 2, pp.6-13

Belge Tipi: Makale

Yayın Tarihi: 6/2024

Belge Dili: Türkçe

Document ID (Org No.): 2001321146

pISSN: 2149-6366

DFT

MEP

NBO.Yoğunluk fonksiyonel teorisi

Moleküler elektrostatik potansiyel

Doğal orbital bağlanma

Sayı

Yazarlar:

Efdal Çimen | Veysel Tahiroğlu

Yayıncı:

Bingol University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Türk Doğa ve Fen Dergisi Vol.13 Issue 2, pp.6-13

Belge Tipi:

Makale

Yayın Tarihi:

6/2024

Belge Dili:

Türkçe

Document ID (Org No.):

2001321146

pISSN:

2149-6366