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

Gökce, Halil; Bahçeli, Semiha; AKYILDIRIM, ONUR; YÜKSEK, HAYDAR; GÜRSOY KOL, ÖZLEM

doi:10.2174/15701786113109990001

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

Yazarlar (5)

Halil Gökce Giresun Üniversitesi, Türkiye

Semiha Bahçeli
Süleyman Demirel Üniversitesi, Türkiye

Doç. Dr. Onur AKYILDIRIM Kafkas Üniversitesi, Türkiye

Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye

Özlem Gürsoy Kol Kafkas Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Letters in Organic Chemistry
Dergi ISSN	1570-1786 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	07-2013
Cilt / Sayı / Sayfa	10 / 6 / 395–441	DOI	10.2174/15701786113109990001

Özet

The syntheses, antioxidant activities, acidity properties, experimental and theoretical investigations of vibrational spectra (FT-IR and micro-Raman), 13C and 1H NMR chemical shifts and electronic properties of 3-alkyl-4-[3- methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (Me, Et and n-Pr) molecules have been presented for the first time. The new compounds were analyzed for their potential antioxidant activities in three different methods.The calculations of molecular structures, vibrational frequencies, 13C and 1H NMR chemical shifts and electronic absorption wavelengths of the title molecules were computed by using the DFT/B3LYP method with 6- 31G(d) basis set which was used to have the structural and spectroscopic data about the mentioned molecules in the ground state and the results calculated were compared with experimental values. Furthermore, gauge invariant atomic orbital (GIAO) 1H and 13C NMR chemical shifts in different solvents (gas phase, DMSO and cholorofom), UV-vis. TD- DFT calculations in ethanol solvent, the highest occupied molecular orbital (HOMO-1, HOMO), lowest unoccupied molecular orbital (LUMO, LUMO+1), molecular electrostatic potential map (MEP), atomic charges and thermodynamic properties of the title compounds have theoretically verified and simulated at the mentioned level. In addition, the calculated infrared intensities and Raman activities of the compounds under study have also been reported. © 2013 Bentham Science Publishers.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	21
Scopus	22

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

Dergi Adı	LETTERS IN ORGANIC CHEMISTRY
Yayıncı	Bentham Science Publishers
Açık Erişim	Hayır
ISSN	1570-1786
E-ISSN	1875-6255
CiteScore	1,5
SJR	0,203
SNIP	0,325

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

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