TY - JOUR T1 - 3-Fenil-5-(4-pridil)-1,2,4-triazol Molekülünün DFT(B3LYP/B3PW91)/HF ile Spektroskopik, Geometrik,Termodinamik ve Elektronik Analizi TT - Spektroscopic, Geometric, Termodynamic and Electronic Analysis with DFT(B3LYP/B3PW91)/HF of 3-Phenyl-5-(4-pyridyl)-1,2,4-triazole Molecule AU - Kotan, Gül AU - Yüksek, Haydar PY - 2019 DA - December DO - 10.31590/ejosat.643080 JF - Avrupa Bilim ve Teknoloji Dergisi JO - EJOSAT PB - Osman SAĞDIÇ WT - DergiPark SN - 2148-2683 SP - 933 EP - 943 IS - 17 LA - tr AB - 3-Fenil-5-(4-pridil)-1,2,4-triazolbileşiğinin moleküler geometrik optimizasyonu 6-311G(d,p) ve 3-21G temelsetinde DFT(B3LYP, B3PW91)/HF metodları kullanılarak eldeedilmiştir. Böylece, bileşiğin en kararlı geometrik şekli çeşitli metod vesetlerle bulunmuştur. Deneysel spektralincelenmeler FT-IR değerleri ve 1H/ 13C-NMR kimyasalkaymaları kullanılarak gerçekleştirilmiştir. Geometrik yapı analizleri (bağ açıları,bağ uzunlukları), Proton/ Karbon NMR kimyasal kaymaları, termodinamikparametreler, HOMO-LUMO analizleri, elektronik özellikler, mulliken yükleri,titreşimsel dalgalanmalar, dipol momenti, başlıca molekülünün toplam enerjisi"Gaussian 09W" paket programı kullanılarak hesaplanmıştır. Sonuçlar,GaussView5.0 programındadeğerlendirilmiştir. HesaplamalıIR verileri Veda4f programında belirlenmiş ve bu hormonik titreşim frekanslarıbelirli faktörler ile ölçeklendirilmiştir. Deneysel değerler literatürdenalınmıştır. Deneysel spektral değerler hesaplanan IR verileri ilekarşılaştırılmıştır. Proton Nükleer Manyetik Rezonans (1H-NMR) veKarbon-13 Nükleer Manyetik Rezonans (13C-NMR) spektral değerleri,gaz fazında ve DMSO çözücüsünde GIAO yöntemine göre hesaplanmıştır. Bu değerlerdeneysel proton / karbon nmr verileriyle karşılaştırılmış ve sonuçlara göreregresyon analizi yapılmıştır. Ayrıca farklı yöntemlerle elde edilen vefonksiyonel olan teorik sonuçlar birbiriyle karşılaştırılmıştır. Bundan başka,HOMO-LUMO enerji hesaplamaları ile kimyasal sertlik (η), elektronegatiflik (χ),iyonlaşma potansiyeli (I), kimyasal yumuşaklık (σ), elektron ilgisi (A) gibiparametreler belirlenmiştir. Elektron yoğunluğu moleküler yüzeyler, elektronspin potansiyeli (ESP), moleküler elektrostatik potansiyel (MEP), toplamyoğunluk ve kontur haritaları belirlenmiştir. Böylece farklı metodlar,fonksiyonlar ve setler ile molekülün tüm teorik parametreleri hesaplanmıştır.Sonuçta bu veriler karşılaştırılmış ve en uygun yöntem ve set bulunmuştur. KW - 1.2.4-Triazol KW - B3LYP KW - B3PW91 KW - HOMO-LUMO KW - GIAO N2 - The molecular geometric optimization of 3-Phenyl-5-(4-pyridyl)-1,2,4-triazole compound was obtained using DFT(B3LYP, B3PW91)/ HF methods at the 6-311G(d,p) and 3-21G basis sets. Thus, the most stable geometric conformer of the compound was found by various methods and sets. The experimental spectral investigations were performed using FT-IR values and 1H/13C-NMR chemical shifts. Geometric structure analyses (bond angles, bond lengths), Proton/Carbon NMR chemical shifts, thermodynamic parameters, HOMO-LUMO analyses, electronic properties, mulliken charges, vibrational wavenumbers, dipole moment, total energyof the title molecule were calculated using"Gaussian 09W"software package. The results were improved at the GaussView5.0program.Computation IR data was determined at the Veda4f program and these harmonic vibrational frequencies were scaled with definitefactor. Experimental data obtained from the literature. The experimental spectral values were compared with computed IR data.Proton Nuclear Magnetic Resonance (1H-NMR) and Carbon-13 Nuclear magnetic Resonance (13C-NMR) spectral values wascalculated in gas phase and in DMSO solvent according to GIAO method. 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