Theoretical Study on Ionization of Boric Acid in Aqueous Solution by Ab Initio and DFT Methods at T=298.15 K

Objectives: The aim of this research work was to theoretically calculate the pKa value of boric acid in aqueous solution by theoretical methods atT=298.15 K.Materials and Methods: Boric acid has antifungal and antiviral properties. It is used in various prescription pharmaceutical products. The ab initioand density functional theory (DFT) methods were used in this research work.Results: To explain the determined acidic dissociation constant, the various molecular conformations and solute-solvent interactions of the speciesof boric acid were considered. The basis set at the B3LYP/6-31+G (d) level of theory was selected for DFT calculations. We analyzed the formationof intermolecular hydrogen bonds between several species of boric acid and water molecules through Tomasi’s method.Conclusion: The result showed that there was comparable agreement between the experimentally and theoretically determined pKa values for boricacid.

T=298,15 K’da Ab İnitio ve DFT Yöntemleri ile Borik Asidin Sulu Çözeltisinin İyonlaştırılması Üzerine Teorik Bir Çalışma

Amaç: Bu araştırmanın amacı, borik asidin sulu çözeltisinin pKa değerini teorik olarak T= 298,15 K’da hesaplamaktır. Gereç ve Yöntemler: Borik asit antifungal ve antiviral özelliklere sahiptir. Çeşitli reçeteli farmasötik ürünlerde kullanılır. Bu araştırma çalışmasında ab initio ve yoğunluk fonksiyonel teorisi (DFT) yöntemleri kullanılmıştır. Bulgular: Belirlenen asit disosiyasyon sabitini açıklamak için, borik asit türlerinin çeşitli moleküler konformasyonları ve çözünen-çözücü etkileşimleri göz önünde bulunduruldu. B3LYP / 6-31 + G (d) teori düzeyindeki temel set DFT hesaplamaları için seçilmiştir. Tomasi metodu ile çeşitli borik asit türleri ve su molekülleri arasında intermoleküller hidrojen bağlarının oluşumu analiz edildi. Sonuç: Çalışmanın sonucu, borik asit için deneysel ve teorik olarak belirlenen pKa değerleri arasında karşılaştırılabilir bir uyum olduğunu göstermiştir.

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Turkish Journal of Pharmaceutical Sciences
  • ISSN: 1304-530X
  • Yayın Aralığı: Yılda 6 Sayı
  • Başlangıç: 2000

6.2b279

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