Synthesis and GIAO NMR calculations 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

Volumn 43, Issue 7, 2005, Pages 585-587

  Yüksek, Haydar ^a   Gürsoy, Ozlem ^a   Cakmak, Ismail ^a   Alkan, Muzaffer ^a  

^a KAFKAS UNIVERSITY   (Turkey)

Author keywords

4,5 dihydro 1h 1,2,4 triazol 5 ones; 13C NMR; 1H NMR; Chemical shifts; GIAO; NMR; Schiff base

Indexed keywords

QUANTUM CHEMISTRY;

13C NMR; 1H NMR; 4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE; GAUGE-INCLUDING ATOMIC ORBITALS; ISOTROPICS; METHYL-4-FORMYLBENZOATE; NUCLEAR MAGNETIC SHIELDINGS; SCHIFF-BASE; SPECTRAL DATA; SYNTHESISED;

CHEMICAL SHIFT;

KETONE DERIVATIVE; TRIAZOLE DERIVATIVE;

ADDITION REACTION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; INFRARED SPECTROSCOPY; MAGNETIC FIELD; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; SYNTHESIS; ULTRAVIOLET SPECTROSCOPY;

EID: 20544474802     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1591     Document Type: Article

References (22)

1. Ikizler AA, Uçar F, Yüksek H, Aytin A, Yaşa I. Acta Pol. Pharm. Drug Res. 1997; 54: 135.
2. Yüksek H, Demirbaş A, Ikizler A, Johansson CB, Çelik C, Ikizler AA. Arzneim.-Forsch./Drug Res. 1997; 47: 405.
3. Ikizler A, Gümüş F, Özden S, Abbasoǧlu U. Pharmazie 1997; 44: 506.
4. Ikizler AA, Ikizler A, Yüksek H, Serdar M. Model. Measur. Control, Ser. C 1998; 1: 25.
5. Ikizler AA, Demirbaş A, Johansson CB, Çelik C, Serdar M, Yüksek H. Acta Pol. Pharm. Drug Res. 1998; 55: 117.
6. Bhat AR, Bhat GV, Shenoy GG. J. Pharm. Pharmacol. 2001; 53: 267.
7. Ulusoy N, Gursoy A, Otuk G. Pharmaco 2001; 56: 947.
8. Bahçeci Ş, Yüksek H, Ocak Z, Azakli A, Alkan M, Ozdemir M. Collect. Czech. Chem. Commun. 2002; 67: 1215.
9. Bahçeci Ş, Yüksek H, Ocak Z, Köksal C, Ozdemir M. Acta Chim. Slov. 2002; 49: 783.
10. Yüksek H, Ocak Z, Özdemir M, Ocak M, Bekar M, Aksoy M. Indian J. Heterocycl. Chem. 2003; 13: 49.
11. Seidl PR, Carniero JWM, Tostes JGR, Dias JF, Pinto PSS, Costa VEU, Taft CA. J. Mol. Struct.(Theochem) 2002; 579: 101.
12. Ditchfield R. Mol. Phys. 1974; 27: 789.
13. Barfiled M, Fagerness P. J. Am. Chem. Soc. 1977; 119: 8699.
14. Manaj JM, Maciewska D, Waver I. Magn. Reson. Chem. 2000; 38: 482.
15. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vrev en Jr T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone Mennucci VB, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Foresman ADJB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Rabuck, Raghavachari K, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Revision C.02. Gaussian: Pittsburgh, PA, 2003.
16. London FJ. Phys. Radium 1937; 8: 397.
17. Hameka HF. Mol. Phys. 1958; 1: 203.
18. Dietchfield R. Mol. Phys. 1974; 27: 789.
19. Wolinski K, Hilton KJF, Pulay P. J. Am. Chem. Soc. 1990; 112: 8251.
20. Womacott TM, Womacott RJ. Introductory Statistics (5th edn). Wiley: New York, 1990.
21. Ikizler AA, Un R. Chim. Acta Turc. 1979; 7: 269;
22. Chem. Abstr. 1991; 94: 15 645d.