Diamonyum hidrojen sitrat bileşiğinin B3LYP / 6-31G (d, p) teorisi düzeyinde yoğunluk fonksiyonel teori yöntemiyle incelenmesi

Öz

Bu çalışma, kimyasal reaktivite, kararlı, elektronik alıcı yeteneği, biyoaktivite, kinetik stabilite, polarize edilebilirlik ve intramoleküler yük aktarma bölgeleri ve diamonyum hidrojen sitrat bileşiğinin potansiyel uygulama alanları gibi temel karakteristik özellikler arasında güçlü bir stratejiye işaret etmeyi amaçlamakta ve standart B3LYP / 6-31G (d, p) hesaplama düzeyinde yoğunluk fonksiyonel teorisi (DFT) yöntemi üzerine kurulan teorik bulgular vasıtasıyla incelenmiştir. Bu bağlamda, optimize edilmiş moleküler yapıları, toplam enerjileri, atom yüklerini, termodinamik sabitleri, en düşük boş moleküler orbital (LUMO), en yüksek işgal edilmiş moleküler orbital (HOMO), elektrostatik potansiyel yüzey haritası (MEP), moleküler elektrostatik potansiyelleri (ESP), diamonyum hidrojen sitrat molekülü için dağılım haritası ve değerlendirilmiş verileri (bant aralığı enerjisi, kimyasal sertlik, küresel yumuşaklık, elektronegatiflik, kimyasal potansiyel ve elektrofiliklik indeksi parametreleri) belirledik. Elde edilen sonuçlara göre, yapıdaki hem elektrofilik (elektronegatif) hem de nükleofilik (elektronik donör yeteneği) bölgelere yol açan çeşitli atomlarda düzgün olmayan yük dağılımı gözlenmektedir. Dolayısıyla, moleküller arası etkileşime girebiliyor olsada molekül sadece metalik olarak bağlanabilir. Dahası, bileşiğin iskeletindeki atom pozisyonunun, elektron bağları, konjuge etkiler, güçlü moleküler içi yük transfer bölgeleri, değerlik elektron bulutu etkileri ve diamonyum hidrojen sitrattaki atomlar arasındaki σ-bağları üzerinde önemli bir rol oynadığı bulunmuştur.

Anahtar Kelimeler

• Diamonyum hidrojen sitrat; B3LYP / 6-31G,Nükleofilik bölge; MEP; ESP.

Theoretical examinations of diammonium hydrogen citrate compound by density functional theory method at B3LYP/6-31G(d,p) level of theory

Öz

This study aims to point out a strong strategy between the fundamental characteristic features as regards such as chemical reactivity, stable, electronic acceptor ability, bioactivity, kinetic stability, polarizability and intramolecular charge transfer regions, and the potential application fields of the diammonium hydrogen citrate compound by means of theoretical findings founded on density functional theory (DFT) method at the standard B3LYP/6-31G(d,p) calculation level for the first time. In this respect, we determine the optimized molecular structures, total energies, atomic charges, thermodynamic constants, lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), electrostatic potential surface map (MEP), molecular electrostatic potential (ESP) contour map and evaluated data (band-gap energy, chemical hardness, global softness, electronegativity, chemical potential and electrophilicity index parameters) for the diammonium hydrogen citrate molecule. According to the results obtained, non-uniform charge distribution is observed on the various atoms, leading to both the electrophilic (electronegative) and nucleophilic (electronic donor ability) regions in the structure. Hence, the molecule can be not only bonded metallically but interacted intermolecularly. Moreover, it is found that the atomic position in the skeleton of compound plays an important role on the electron engagements, conjugative effects, strong intra-molecular charge transfer regions, valence electron cloud effects and σ-bonds between the atoms in the diammonium hydrogen citrate.

Anahtar Kelimeler

• Diammonium hydrogen citrate; B3LYP/6-31G(d,Calculation level; Electrophilic; Nucleophilic region; MEP; ESP.

Kaynakça

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