THE INVESTIGATION OF CHEMICAL REACTIVITY, STABILITY AND ELECTRONIC PROPERTIES OF COMPLEX MOLECULES

Abstract

Bu çalışmada,Siklobutadien (C4H4), karbonil diklorür (COCl2), Kümen (C9H12) 2-Chloro-5-(triflouromethyl) anilin (C7F3NH5Cl). moleküllerinin optimize edilmiş yapıları GAUSSIAN 09 programında elde edilerek en yüksek dolu moleküler orbital (HOMO) ve en düşük dolu moleküler orbital (LUMO) (sınır orbital) enerji değerleri (B3LYP/3-21G, 6-31+G (d, p), 6-31G, ve 6-311G farklı baz setleri kullanılarak Hartree Fock (HFT) ve yoğunluk fonksiyon teorisiyle (DFT) hesaplandı. Elektronik özellikler (kimyasal potansiyel (?), dipol moment (D), elektronegatiflik (?), kimyasal sertlik (?), kimyasal yumuşaklık (S) ve, elektrofiliklik indeksi (?) bu enerjilerden belirlendi. Deneysel ve teorik sonuçların uyum içerisinde olduğu görüldü

In this study, the optimized structure of (Cyclobutadiene (C4H4), Carbonyl chloride (Phosgene) (COCl2), Propylbenzene (C9H12), 2-chloro-5-(trifluoromethyl) aniline (C7F3NH5Cl) molecules were obtained in GAUSSIAN 09 program and the highest filled molecular orbital (HOMO) and lowest filled molecular orbital (LUMO) (boundary orbital) energy values were calculated with Hartree Fock Theory (HFT) and the Density Function Theory (DFT) using difference basis sets as (B3LYP/3-21G, 6-31+G (d, p), 6-31G, and 6-311G). Electronic properties as chemical potential (?), dipole moment (D), electronegativity (?), chemical hardness of molecules (?), chemical softness of molecules (S), and electrophilicity index (?) were determined from these energies. As can be seen, experimental and theoretical results were in agreement.