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.
In the study of this method, the 3-methyl-4-[4-(dimetilamino)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-on compound was first optimized using the basic sets of DFT (B3LYP, B3PW91 and mPW1PW91) and 6-311++G(d,p). Experimental and theoretical studies have been conducted on geometric parameters from the optimized structure (link lengths, dihedral angles and link angles), non-linear optical characteristics (NLOs), vibration frequencies, UV-vis, 1H- and 13C-NMR spectral values. The chemical sliding values of 1H- and 13C-NMR are calculated using the Gaussian09W program in the gas and solvent (CCl4/DMSO) phase, starting with the structure optimized according to the GIAO and CSGT methods. The vibration wave numbers of the molecule are processed with the DFT (B3LYP, B3PW91 and mPW1PW91)/6-311++G(d,p) base set. The FT-IR and FT-Raman spectrum of the compound are recorded and observed vibration frequencies. The vibration frequencies obtained in B3LYP, B3PW91 and mPW1PW91 methods have been compared with experimental frequencies. Furthermore, the electrical and thermodynamic properties of this compound, such as mullycenic atomic loads, electronegativity, electron interference, ionization potential, molecular softness, molecular hardness, dipol moments, HOMO and LUMO energies, molecular electrostatic potential (MEP) and total energies are calculated using the same basic set and method.
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.
Alan : Fen Bilimleri ve Matematik; Mühendislik
Dergi Türü : Ulusal
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