THE INVESTIGATION OF GEOMETRICAL PROPERTIES OF 2,5 PYRIDINEDICARBOXYLIC ACID, SYNTHESIS AND VIBRATIONAL PROPERTIES OF ITS SOME METAL HALOGEN COMPOUNDS

Abstract

In this work, the theoretical and experimental vibrational spectra of 2,5 pyridinedicarboxylic acid were studied. FT-IR spectra of the molecule in the liquid phase were recorded in the region 4000-400 cm-1. The structural and spectroscopic data were calculated by using density functional method (B3LYP, HF, BLYP) with the 6-31G(d) basis set in the ground state. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR spectra. The observed and calculated frequencies are found to be in good agreement. In addition to these five new complexes of 2,5 pyridinedicarboxylic acid molecule Ni(2,5 PDA)Cl2, Hg(2,5 PDA)Cl2, Cu(2,5 PDA)Cl2, Fe(2,5 PDA)Cl2, Mn(2,5 PDA)Cl2 [where; 2,5PDA: 2,5 pyridinedicarboxylic acid] were synthesized for the first time. The FT-IR spectra of the new complexes were recorded, and their C, H, and N analysis results were reported. The possible structures for complexes were proposed according to elemental analysis and FT-IR spectra.

Keywords

• 2,5 Pyridinedicarboxylic acid
• DFT
• vibrationalsSpectra

2,5 PİRİDİNDİKARBOKSİLİK ASİT MOLEKÜLÜNÜN GEOMETRİK VE TİTREŞİMSEL ÖZELLİKLERİNİN ARAŞTIRILMASI VE BAZI METAL HALOJEN KOMPLEKSLERİNİN SENTEZLENMESİ

Abstract

Bu çalışmada 2,5 Piridindikarboksilik asit için deneysel ve teorik çalışma yapıldı. Molekülün FT-IR spektrumu sıvı fazda 4000-400 cm1 aralığında kaydedildi. Yapısal ve spektroskopik hesaplar B3LYP, HF, BLYP metotlarında 6-31G(d) baz seti kullanarak yapıldı. Titreşim frekansları hesaplatıldı ve çarpım faktörü ile çarpılıp deneysel FT-IR spektrumu ile karşılaştırıldı. Gözlenen ve hesaplanan değerlerin uyumlu olduğu görüldü. Ayrıca 2,5 Piridindikarboksilik Asit için 5 yeni [formülü; Ni(2,5 PDA)Cl2, Hg(2,5 PDA)Cl2, Cu(2,5 PDA)Cl2, Fe(2,5 PDA)Cl2, Mn(2,5 PDA)Cl2 ile verilen ] kompleks sentezi ilk kez yapıldı. Komplekslerin FT-IR spektrumu kaydedildi. FT-IR spektrumu ve elemental analize göre yeni kompleksler için yapısı öngörüldü.

Keywords

• 2,5 Piridindikarboksilik asit
• DFT
• titreşim Spektrumu

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