3-Metil-4-(3-metil-2-tiyenilmetilenamino)-4,5-dihidro-1H-1,2,4- triazol-5-one molekülünün elektronik, geometrik ve spektroskopik özelliklerinin incelenmesi

Year 2018, Issue: 3, 20 - 26, 31.12.2018

Gül Kotan , Önder Albayrak Haydar Yüksek

Abstract

3-Metil-4-(3-metil-2-tiyenilmetilenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on molekülü HF/ B3LYP6-311G(d,p) temel setleri kullanılarak optimize edilmiştir. Sonra, Gaussian 09W paket programı kullanılarak GIAO metoduna göre 1 H- ve 13C-NMR isotropik kayma değerleri hesaplanmıştır. Teorik ve deneysel değerler δ exp=a+b. δ calc. eşitliğine göre grafiğe geçirilmiştir. Standart hata değerleri a, b sabitlerinin regresyon katsayısı ile Sigmaplot programı kullanılarak bulunmuştur. Ayrıca, Veda 4f programı teorik olarak IR verilerini belirlemede kullanılmıştır. DFT ve HF metodları ile elde edilen veriler teorik infrared spectrumu çizilmesinde kullanılmıştır. Ek olarak, geometrik özellikler (bağ uzunlukları ve açıları, mulliken atomik yükleri), elektronik özellikler (ELUMO-EHOMO kapasitesi (ΔEg), elektronegatiflik (χ), elektron yoğunluğu (A), global sertlik (η), yumuşaklık (σ), iyonizasyon potansiyeli (I), molekülün toplam enerjisi, dipol moment), termodinamik özellikleri, HOMO ve LUMO, Gaussian 09W paket programı kullanılarak hesaplanmıştır.

Keywords

Gaussian G09W, Veda4f, HOMO-LUMO, GIAO, 1,2,4-triazol-5-on

Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule

Abstract

3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimized by using the DFT/6311G
(d,p) and HF/6311G (d,p) basis sets. Afterwards, ¹H-NMR and ¹³C-NMR
isotropic shift values were calculated by the method of GIAO using the program
package Gaussian G09W. Theoretical and experimental values were inserted into
the graphic according to equitation of δ exp=a+b. δ calc. The standard error
values were found via SigmaPlot program with regression coefficient of a and b
constants. Furthermore, the veda4f program was used in defining of IR data
theoretically. The data obtained  with
using HF and DFT method are formed using theoretical infrared spectrum. In addition, geometric properties (bond lengths and angles),
electronic properties (E_LUMO-E_HOMO (ΔEg),
ionization potential (I), electronegativity (χ), global hardness (η), electron
affinity (A), softness (σ), dipole
moment, mulliken atomic charges, total
energy of the molecule),
thermodynamics properties, HOMO and LUMO, have been calculated by using Gaussian
09W program.

Keywords

Gaussian G09W, Veda4f, HOMO-LUMO, GIAO

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