Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

YÜKSEK, HAYDAR; ALKAN, MUZAFFER; ÇAKMAK, İSMAİL; OCAK, ZAFER; Bahçeci, Şule; Calapoğlu, Mustafa; Elmastaş, Mahfuz; Kolomuç, Ali; Aksu, Havva

doi:10.3390/ijms9010012

Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

Yazarlar
Prof. Dr. Haydar YÜKSEK Kurum Bilgileri Fen-Edebiyat Fakültesi Kimya Anorganik Kimya Özgeçmiş Sayfası İletişim Bilgileri: Kafkas Üniversitesi, Türkiye
Prof. Dr. Muzaffer ALKAN Kurum Bilgileri Dede Korkut Eğitim Fakültesi Matematik ve Fen Bilimleri Eğitimi Fen Bilgisi Eğitimi Özgeçmiş Sayfası İletişim Bilgileri: Kafkas Üniversitesi, Türkiye
Prof. Dr. İsmail ÇAKMAK Kurum Bilgileri Fen-Edebiyat Fakültesi Kimya Fizikokimya Özgeçmiş Sayfası İletişim Bilgileri: Kafkas Üniversitesi, Türkiye
Doç. Dr. Zafer OCAK Kurum Bilgileri Dede Korkut Eğitim Fakültesi Matematik ve Fen Bilimleri Eğitimi Kimya Eğitimi Özgeçmiş Sayfası İletişim Bilgileri: Kafkas Üniversitesi, Türkiye
Şule Bahçeci Trabzon Üniversitesi, Türkiye
Mustafa Calapoğlu Türkiye
Mahfuz Elmastaş Türkiye
Ali Kolomuç Türkiye
Havva Aksu Türkiye

Özet

Six novel 3-alkyl(aryl)-4-(p-nitrobenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5- ones (2a-f) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H- 1,2,4-triazol-5-ones (1a-f) with p-nitrobenzoyl chloride and characterized by elemental analyses and IR, (1)H-NMR, (13)C-NMR and UV spectral data. The newly synthesized compounds 2 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as acetone, isopropyl alcohol, tert-butyl alcohol and N,N-dimethylformamide, and the half-neutralization potential values and the corresponding pK(a) values were determined for all cases. Thus, the effects of solvents and molecular structure upon acidity were investigated. In addition, isotropic (1)H and (13)C nuclear magnetic shielding constants of compounds 2 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound has been optimized using the 6-311G basis set. Theoretical values were compared to the experimental data. Furthermore, these new compounds and five recently reported 3-alkyl-4-(2-furoylamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (3a-c,e,f) were screened for their antioxidant activities.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Dergi ISSN	1422-0067
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q3
Makale Dili	Türkçe
Basım Tarihi	01-2008
Cilt No	9
Sayı	1
Sayfalar	12 / 32
Doi Numarası	10.3390/ijms9010012
Makale Linki	http://dx.doi.org/10.3390/ijms9010012

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	12

Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

Akademisyenler > İsmail ÇAKMAK > Yayın Detayı

Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

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