Hilal MEDETALİBEYOĞLU, Haydar YÜKSEK

15025

3-Metil-4-[4-(dimetilamino)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on’un Bazı Deneysel Ölçümleri ve Teorik Çalışmaları

Bu metot çalışmasında, öncelikle 3-metil-4-[4-(dimetilamino)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiği DFT (B3LYP, B3PW91 ve mPW1PW91) ve 6-311++G(d,p) temel setleri kullanılarak optimize edilmiştir. Optimize edilen yapıdan geometrik parametreleri (bağ uzunlukları, dihedral açıları ve bağ açıları), doğrusal olmayan optik özellikleri (NLO), titreşim frekansları, UV-vis, 1H- ve 13C-NMR spektral değerleri üzerine deneysel ve teorik çalışmalar yürütülmüştür.  1H- ve 13C-NMR kimyasal kayma değerleri,  GIAO  ve CSGT metotlarına göre optimize edilen yapı üzerinden başlanarak gaz ve çözücü (CCl4/DMSO) fazında Gaussian09W programı kullanılarak hesaplanmıştır. Molekülün titreşim dalga sayıları DFT (B3LYP, B3PW91 ve mPW1PW91)/6-311++G(d,p) temel seti ile çalışılmıştır. Bileşiğin FT-IR ve FT-Raman spektrumları kaydedilmiş ve gözlemlenen titreşim frekansları belirlenmiştir. B3LYP, B3PW91 ve mPW1PW91 yöntemlerinde elde edilen titreşim frekansları deneysel frekanslarla mukayese edilmiştir. Ayrıca, bu bileşiğin mulliken atomik yükleri, elektronegatiflik, elektron ilgisi, iyonlaşma potansiyeli, moleküler yumuşaklık, moleküler sertlik, dipol momentleri, HOMO ve LUMO enerjileri, moleküler elektrostatik potansiyeli (MEP) ve toplam enerjileri gibi elektronik ve termodinamik özellikleri aynı temel set ve metot kullanılarak hesaplanmıştır.
Anahtar Kelimeler:

Triazol, B3LYP, B3PW91, mPW1PW91, 6-311G++(d, p), MEP, NLO

Some Experimental Measurements and Theoretical Studies of 3-Methyl4-[4-(dimethylamino)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5- one

In this method study, primarily 3-methyl-4-[4-(dimethylamino)-benzylideneamino]-4,5-dihydro-1H1,2,4-triazole-5-one compound is optimized by using DFT (B3LYP, B3PW91 and mPW1PW91) method and 6-311++ G (d,p) basis set. Experimental and theoretical studies on geometric parameters (bond lengths, dihedral angles and bond angles), Non-linear optical properties (NLO), vibration frequencies, UV-vis, 1H- and 13C-NMR spectral values were carried out from the optimized structure. 1H- and 13CNMR chemical shifts were calculated by using Gaussian09W program in gas and solvent (CCl4/DMSO) phase starting from the structure optimized according to GIAO and CSGT methods. The vibration frequencies obtained from B3LYP, B3PW91 and mPW1PW91 methods were compared with experimental frequencies. In addition, the electronic and thermodynamic properties such as mulliken atomic charges electronegativity, electron affinity, ionization potential, molecular softness, molecular hardness, dipole moments, HOMO and LUMO energies, molecular electrostatic potential (MEP) and total energies of this compound are calculated by using the same method.
Keywords:

1 2, 4 Triazole; B3LYP, B3PW91, mPW1PW91, 6-311++G(d, p), MEP, NLO,

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Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi-Cover
  • Yayın Aralığı: Yılda 6 Sayı
  • Başlangıç: 2015
  • Yayıncı: AFYON KOCATEPE ÜNİVERSİTESİ
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Hülya DURUR, Asıf YOKUŞ

3-Metil-4-[4-(dimetilamino)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on’un Bazı Deneysel Ölçümleri ve Teorik Çalışmaları

Hilal MEDETALİBEYOĞLU, Haydar YÜKSEK