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

Yıl 2019, Cilt: 1 Sayı: 2, 1 - 19, 31.12.2019

Asaf Tolga Ülgen , Tahsin Turğay , Bahadır Akkurt , Gurcan Yıldırım

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.

Destekleyen Kurum

Şırnak Üniversitesi Bilimsel Araştırma Proje Koordinasyon Birimi

Proje Numarası

2017.03.03.02

Teşekkür

This study is totally supported by Sirnak University Scientific Research Project Coordination Unit (Project No: 2017.03.03.02).

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.

Proje Numarası

2017.03.03.02

Kaynakça

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