Bazı yeni N-sübstitüe amino asit esterlerinin yapısal özelliklerinin in silico ile araştırılması

Abstract

Bu çalışma kapsamında oldukça önemli biyolojik kullanım alanlarına sahip N-sübstitüe glisin ester bileşiklerinin bazı teorik (hesapsal) özellikleri HyperChem programı yardımıyla hesaplanmıştır. HyperChem programı kullanılarak etil 9-{[(2-etoksi-2-oksoetil)amino]etil}-4-okso-3-oksa-6,9,12-triazatetradekan-14-oat (1), dietil 3,6,9,12,15-pentaazaheptadekan-1,17-dioat (2), ve etil 2-((6-metil-2-piridinil)amino)asetat (3) bileşiklerinin bağ uzunlukları, toplam yük yoğunluğu ve yük dağılımı, elektrostatik potansiyelleri belirlenmiştir. En kararlı yapıları üzerinden bazı enerji parametreleri ile HOMO, LUMO, ve ΔE orbitalleri hesaplanmıştır. Elde edilen verilerden yararlanılarak iyonlaşma potansiyeli belirlenmiştir. Ayrıca teorik elektronik UV spektrumu ve geçiş değerleri hesaplanmıştır. Bu yöntemle hesaplanmış teorik UV spektrumu ve geçiş değerleri, deneysel olarak elde edilen UV-VİS spektrumu karşılaştırılarak kıyaslanmıştır. Teorik ve deneysel verilerin uyumlu oldukları tespit edilmiştir. Bileşiklerin reaktivitesi ile ilişkili olan ΔE değerinin, (3) bileşiğinde oldukça düşük olduğu belirlenmiştir (8.8559 eV).

Keywords

• N-sübstitüe amino asit esterleri
• in silico
• HyperChem
• teorik (hesapsal) kimya

In silico investigation of the structural properties of some new N-substituted amino acid esters

Abstract

Within the scope of this study, the HyperChem software was used to compute several theoretical (computational) properties of N-substituted glycine ester molecules, which have significant biological applications. The bond lengths, total charge density and charge distribution, and electrostatic potentials were calculated for ethyl 9-{[(2-ethoxy-2-oxoethyl)amino]ethyl}-4-oxo-3-oxa-6,9,12-triazatetradecane-14-oate (1), diethyl 3,6,9,12,15-pentaazaheptadecane-1,17-dioate (2), and ethyl 2-((6-methyl-2-pyridinyl)amino)acetate (3) compounds. Over their most stable configurations, several energy parameters as well as HOMO, LUMO, and ΔE orbitals were estimated. The ionization potential was calculated using the data that was collected. In addition, theoretical electronic UV spectrum and transition values were calculated The computed transition values and theoretical UV spectra were compared to the UV-VIS spectrum measured empirically. The compatibility of the theoretical and experimental evidence has been shown. Compound (3) has a very low ΔE value (8.8559 eV), which is a measure of a compound's reactivity.

Keywords

• N-substituted amino acid esters
• in silico
• HyperChem
• theoretical (computational) chemistry.

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