Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

KARDAŞ, Faruk; Kotan, Gül

doi:10.32571/ijct.900979

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Gül KOTAN, (Kafkas Üniversitesi, Kars Meslek Yüksekokulu, Kimya ve Kimyasal İşleme Teknolojileri Bölümü, Kars, Türkiye)

Faruk KARDAŞ (Erzincan Binali Yıldırım Üniversitesi, Eğitim Fakültesi, Erzincan, Türkiye)

International Journal of Chemistry and Technology (IJCT)

2 0

Yıl: 2021 Cilt: 5 Sayı: 1 Sayfa Aralığı: 42 - 51 Metin Dili: İngilizce DOI: 10.32571/ijct.900979 İndeks Tarihi: 29-07-2022

Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Öz:

The molecular structure optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro- 1H-1,2,4-triazol-5-one was obtained using the HF method and"B3LYP, B3PW91" functionals in the DFT method at the 6-31G (d, p) basis sets. The structure characterization performedusing infrared (FT-IR), 13C-NMR and 1H-NMR spectral tools.Computational IR data was obtained at the Veda4f program.Theoretical 1H/ 13C-NMR(DMSO) isotropic shift values wereassigned according to the GIAO method in the DMSO solvent.All the experimental data were available in the literature, thesevalues are consistent with the calculated. Also, the theoreticalresults of different functionals were compared with each other.The HOMO-LUMO energies and energy difference (eV) werecalculated and three-dimensional images are drawn. The noneed to use the electronic parameters have been found using theenergy difference (ΔE). The thermodynamics properties,mulliken atomic charges, geometric properties, dipolemoments, total energy were calculated. The non linear optical(NLO) analysis was carried out. Additionally, with the MEPsurface map, the nucleophilic and electrophilic regions of themolecule were determined.

Anahtar Kelime: Veda4f LUMO NLO MEP HOMO GIAO

3-Metil-4-[3-etoksi-(2-pmetilbenzensülfoniloksi)-benzilidenamino]- 4,5-dihidro-1H-1,2,4-triazol-5-on'nun DFT hesaplamalarına dayalı yapısal ve teorik çalışması

Öz:

3-Metil-4-[3-etoksi-(2-p-metilbenzensülfoniloksi) - benziliden amino]-4,5-dihidro-1H-1,2,4-triazol-5-on moleküler yapı optimizasyonu 6-31G (d, p) temel setinde HF metodu ve DFT metodunda B3LYP, B3PW91 fonksiyonları kullanılarak elde edilmiştir. Yapı karakterizasyonu kızılötesi (FT-IR), 13C-NMR ve 1H-NMR spektral araçları kullanılarak gerçekleştirildi. Hesapsal IR verileri Veda4f programında elde edilmiştir. Teorik 1H/13C-NMR isotropik kimyasal kayma değerleri DMSO çözücüsünde GIAO metoduna göre belirlenmiştir. Literatürde tüm deneysel veriler mevcuttu, bu değerler hesaplananlar ile uyumludur. Ayrıca farklı fonksiyonellerin teorik sonuçları birbirleriyle karşılaştırıldı. HOMO-LUMO enerjileri ve enerji farkı (eV) hesaplanmış ve üç boyutlu şekilleri çizilmiştir. Birçok elektronik parametre bu enerji farkı kullanılarak bulunmuştur. Termodinamik özellikler, mulliken atomik yükleri, geometrik özellikleri, dipol moment, toplam enerji hesaplanmıştır. Doğrusal olmayan optik (NLO) analizi gerçekleştirildi. Ayrıca MEP yüzey haritası ile molekülün nükleofilik ve elektrofilik bölgeleri belirlenmiştir.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Kotan G, KARDAŞ F (2021). Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. , 42 - 51. 10.32571/ijct.900979
Chicago	Kotan Gül,KARDAŞ Faruk Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. (2021): 42 - 51. 10.32571/ijct.900979
MLA	Kotan Gül,KARDAŞ Faruk Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. , 2021, ss.42 - 51. 10.32571/ijct.900979
AMA	Kotan G,KARDAŞ F Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. . 2021; 42 - 51. 10.32571/ijct.900979
Vancouver	Kotan G,KARDAŞ F Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. . 2021; 42 - 51. 10.32571/ijct.900979
IEEE	Kotan G,KARDAŞ F "Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one." , ss.42 - 51, 2021. 10.32571/ijct.900979
ISNAD	Kotan, Gül - KARDAŞ, Faruk. "Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one". (2021), 42-51. https://doi.org/10.32571/ijct.900979

APA	Kotan G, KARDAŞ F (2021). Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. International Journal of Chemistry and Technology (IJCT), 5(1), 42 - 51. 10.32571/ijct.900979
Chicago	Kotan Gül,KARDAŞ Faruk Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. International Journal of Chemistry and Technology (IJCT) 5, no.1 (2021): 42 - 51. 10.32571/ijct.900979
MLA	Kotan Gül,KARDAŞ Faruk Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. International Journal of Chemistry and Technology (IJCT), vol.5, no.1, 2021, ss.42 - 51. 10.32571/ijct.900979
AMA	Kotan G,KARDAŞ F Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. International Journal of Chemistry and Technology (IJCT). 2021; 5(1): 42 - 51. 10.32571/ijct.900979
Vancouver	Kotan G,KARDAŞ F Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. International Journal of Chemistry and Technology (IJCT). 2021; 5(1): 42 - 51. 10.32571/ijct.900979
IEEE	Kotan G,KARDAŞ F "Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one." International Journal of Chemistry and Technology (IJCT), 5, ss.42 - 51, 2021. 10.32571/ijct.900979
ISNAD	Kotan, Gül - KARDAŞ, Faruk. "Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy- (2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one". International Journal of Chemistry and Technology (IJCT) 5/1 (2021), 42-51. https://doi.org/10.32571/ijct.900979