TY  - JOUR
T1  - 1-Metil-3-fenil-4-[3-(p-nitrobenzoksi)benzilidenamino]-4,5-dihidro-1H-1,2,4- triazol-5-on Bileşiğinin Bazı Teorik Özelliklerinin İncelenmesi
TT  - Investigation of Some Theoretical Properties of 1-Methyl-3-phenyl-4-[3-(pnitrobenzoxy)benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one
AU  - Medetalibeyoğlu, Hilal
AU  - Gürsoy Kol, Özlem
AU  - Beytur, Murat
AU  - Yüksek, Haydar
PY  - 2017
DA  - October
JF  - Kafkas Üniversitesi Fen Bilimleri Enstitüsü Dergisi
PB  - Kafkas Üniversitesi
WT  - DergiPark
SN  - 2587-2389
SP  - 25
EP  - 36
VL  - 10
IS  - 1
LA  - tr
AB  - Buçalışmada, 1-metil-3-fenil-4-[3-(p-nitrobenzoksi)benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiğiB3LYP/6-31G(d) ve HF/6-31G(d) temel setleri kullanılarak optimize edilmiştir. 1H-NMRve 13C-NMR kimyasal kayma değerleri GIAO metoduyla Gaussian G09Wpaket programı kullanılarak hesaplanmıştır. Deneysel ve teorik olarak bulunandeğerler δ exp=a+b. δ calc. eşitliğine göre grafiğe geçirilmiştir. Sigmaplotprogramı kullanılarak a ve b sabitleri regresyon katsayısı ile standart hatadeğerleri bulunmuştur. Bu bileşiğin IR frekans değerleri de aynı metodlahesaplanmıştır. Teorik olarak hesaplanan IR verilerinin tanımlanmasında Veda4fprogramı kullanılmıştır. İlaveten, 1-metil-3-fenil-4-[3-(p-nitrobenzoksi)benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiğininbağ açıları, bağ uzunlukları, Mulliken atomik yükleri, HOMO-LUMO enerjileri,dipol momentleri, toplam enerjileri incelenmiştir.
KW  - 1
KW  - 2
KW  - 4-Triazol-5-on
KW  - GIAO
KW  - B3LYP
KW  - HF
KW  - 6-31G(d)
N2  - In this study, 1-methyl-3-phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]- 4,5-dihydro-1H-1,2,4-triazol-5-one was optimized by using the B3LYP/6-31G(d) and HF/6-31G(d) basis sets. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were alsocalculated by two methods. The Veda4f program was used in defining IR data whichwere calculated theoretically. Furthermore, bond angles, bond lengths, Mulliken atomiccharges, HOMO-LUMO energies, dipole moments, total energies of 1-methyl-3-phenyl-4-[3-(p-nitrobenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-onehave been investigated.
CR  - Apaydın F. (1991). Magnetik Rezonans, Hacettepe Üniversitesi, 3; 6-8.
CR  - Denningto R., Keith T., Millam J. (2009). GaussView, Version 5, Semichem Inc., Shawnee Mission KS.
CR  - Foresman J.B., Frisch Æ. (1996). Exploring Chemistry with electronic structure methods (2nd ed.), Pittsburgh, PA: Gaussian Inc., 266, 278–283.
CR  - Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J. A., Vreven T.Jr., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C.J., Ochterski W., Martin L.R., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas O., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. (2009). Gaussian Inc., (Wallingford, CT).
CR  - Gökçe H., Bahçeli S., Akyıldırım O., Yüksek H., Gürsoy Kol Ö. (2013). The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Micro–Raman, NMR and UV–vis) and DFT Calculations of Antioxidant 3–alkyl–4–[3–methoxy–4–(4–methylbenzoxy)benzylidenamino]–4,5–dihydro–1H–1,2,4–triazol–5–one Molecules. Letters in Organic Chemistry, 10; 395-441.
CR  - Gökçe H., Akyıldırım O., Bahçeli S., Yüksek H., Gürsoy Kol,O. (2014). The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]–4,5–dihydro–1H–1,2,4–triazol–5–one Molecule Investigated by a Joint Spectroscopic and Quantum Chemical  Calculations Journal of Molecular Structure, 1056-1057; 273–284.
CR  - Gümüş P.H., Tamer Ö., Avcı D., Atalay Y. (2015). 4-(Metoksimetil)-1,6-dimetil-2-okso-1,2-dihidropiridin-3-karbonitril molekülünün teorik olarak incelenmesi. Sakarya Üniversitesi Fen Bilimleri Dergisi, 3; 303-311.
CR  - Gürsoy Kol Ö., Yüksek H., (2010). Synthesis and In-vitro Antioxidant Evaluation of Some Novel 4,5-Dihydro-1H-1,2,4-triazol-5-one Derivatives. E-Journal of Chemistry, 7 (1): 123-136.
CR  - Merrick J.P., Moran D., Radom L. (2007). An Evaluation of Harmonic Vibrational Frequency Scale Factors.  Journal of Physical Chemistry A, 111 (45); 11683-11700.
CR  - Turhan Irak Z., Gümüş S. (2017). Heterotricyclic Compounds via Click Reaction: A Computational Study. Noble International Journal of Scientific Research, 1(7), 80-89.
CR  - Yüksek H., Gürsoy Ö., Çakmak İ., Alkan M. (2005a). Synthesis and GIAO NMR Calculation for Some New 4,5-Dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts. Magnetic Resonance in Chemistry, 43; 585-587.
CR  - Yüksek H., Çakmak İ., Sadi S., Alkan M. (2005b). Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts. International Journal of Molecular Sciences, 6; 219-229.
UR  - https://dergipark.org.tr/tr/pub/kujs/issue//345879
L1  - https://dergipark.org.tr/tr/download/article-file/877412
ER  -