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Experimental and quantum chemical calculations on some 1H pyrazole 3 carboxamide and 3 carboxylate derivatives formation     
Yazarlar
İsmail Yıldırım
Erciyes Üniversitesi, Türkiye
Prof. Dr. Fatma KANDEMİRLİ Prof. Dr. Fatma KANDEMİRLİ
Kocaeli Üniversitesi, Türkiye
Yunus Akçamur
Özet
The 1H-pyrazole-3-carboxylic acid was converted via reactions of its acid chloride 1 with various binucleophiles like 1,2-diaminoethane (2a), 1,2-diaminopropane (2b) and 2-amino-2-methylpropanol (2c) into the corresponding 1H-pyrazole-3-carboxamides and -3-carboxylate 3a-c, respectively, in good yields (66-95%). The reactions of 1 with aliphatic diamines and amino alcohols (2a-c) in benzene for 5-6 h with catalytic amounts of pyridine lead to the products 3a-c formation. The structures of these new synthesized compounds were determined from the 13C NMR, 1H NMR, IR spectroscopic data and elemental analyses. All of them were compared with their previous analogs. The mechanism of reaction between 1 and 2a-c was studied by means of semi-empirical AM1 calculations. © 2005 Elsevier B.V. All rights reserved.
Anahtar Kelimeler
Furan-2,3-dione | IR, NMR spectra | MO calculations | Nucleophilic substitution | Pyrazole-3-carboxylic acid
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı JOURNAL OF MOLECULAR STRUCTURE
Dergi ISSN 0022-2860
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 03-2005
Cilt No 738
Sayı 1
Sayfalar 275 / 279
Doi Numarası 10.1016/j.molstruc.2004.12.026
Makale Linki http://linkinghub.elsevier.com/retrieve/pii/S0022286004010154