| Yazarlar (2) |
Doç. Dr. Murat BEYTUR
Türkiye |
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye |
| Özet |
| 3-(P-METHYLBENZYL)-4-(3-CINNAMOYLOXYBENZYLIDENEAMINO)-4, 5-DIHYDRO-1H-1, 2, 4-TRIAZOL-5-ONE WERE SYNTHESIZED BY THE REACTION OF 3-(P-METHYLBENZYL)-4-AMINO-4, 5-DIHYDRO-1H-1, 2, 4-TRIAZOL-5-ONE WITH 4-SINNAMOYLOXYBENZALDEHIDE. IN THIS STUDY, 3-(P-METHYLBENZYL)-(4-SINNAMOYLOXYBENZYLIDENAMINO)-4, 5-DIHYDRO-1H-1, 2, 4-TRIAZOL-5-ONE MOLECULE WAS OPTIMIZED BY USING THE B3LYP/631G (D) AND HF/631G (D) BASIS SETS [1, 2]. AFTERWARDS, 1H-NMR AND 13C-NMR ISOTROPIC SHIFT VALUES WERE CALCULATED BY THE METHOD OF GIAO USING THE PROGRAM PACKAGE GAUSSIAN G09W [2]. EXPERIMENTAL AND THEORETICAL VALUES WERE INSERTED INTO THE GRAFIC ACCORDING TO EQUATATION OF D EXP= A+ B. D CALC. THE STANDARD ERROR VALUES WERE FOUND VIA SIGMAPLOT PROGRAM WITH REGRESSION COEFFICIENT OF A AND B CONSTANTS. IR ABSORPTION FREQUENCIES OF ANALYSED MOLECULE WERE CALCULATED BY TWO METHODS. THEN, THEY WERE COMPARED WITH EXPERIMENTAL DATA, WHICH ARE SHOWN TO BE ACCURATE. INFRARED SPECTRUM WERE COMPOSED BY USING THE DATA OBTAINED FROM BOTH METHODS. THE VEDA4F PROGRAM, WAS USED IN DEFINING IR DATA, WHICH WERE CALCULATED THEORETICALLY [3] ADDITIONALLY, MOLECULES OF THE BOND ANGLES, BOND LENGTHS, DIPOLE MOMENTS, THE HOMO-LUMO ENERGY AND TOTAL ENERGY OF THE MOLECULE WITH FORMAL CHARGES FROM BOTH METHODS WERE FOUND. |
| Anahtar Kelimeler |
| Bildiri Türü | Tebliğ/Bildiri |
| Bildiri Alt Türü | Özet Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) |
| Bildiri Niteliği | Alanında Hakemli Uluslararası Kongre/Sempozyum |
| Bildiri Dili | İngilizce |
| Kongre Adı | The 22nd Iranian Seminar of Organic Chemistry |
| Kongre Tarihi | 19-08-2014 / 21-08-2014 |
| Basıldığı Ülke | İran |
| Basıldığı Şehir | Tabriz |
