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Conformation, energies and complexation between alkali cations and aspartic acid |
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| รหัสดีโอไอ | |
| Title | Conformation, energies and complexation between alkali cations and aspartic acid |
| Creator | Wichien Sang-aroon |
| Contributor | Vithaya Ruangpornvisuti |
| Publisher | Chulalongkorn University |
| Publication Year | 2550 |
| Keyword | Aspartic acid, Potential energy surfaces, Alkali metals, Metal ions, Quantum chemistry, ปริญญาดุษฎีบัณฑิต, โลหะอัลคาไล, กรดแอสปาร์ติก, สารประกอบเชิงซ้อน, พื้นผิวพลังงานศักย์, เคมีควอนตัม |
| Abstract | This research work is separated into three parts employing density functional calculation. The first part, the gas phase conformations of various aspartic species including cationic (H3asp+), zwitterionic (H2asp), zwitteranionic (Hasp−) and dianionic (asp2−) were explored using potential energy surface (PES) method. Secondly, the complexations between alkali cations; lithium, sodium and potassium and species H2asp, Hasp− and asp2− of aspartic acid were investigated. The metal ion affinities in term of reaction enthalpy obtained by vibrational frequency calculation at 298.15 K for all complexes are reported. Finally, acid–dissociation constants, pKa of aspartic species in aqueous solution were determined using Polarize continuum model (PCM) as solvent–effect calculation. |
| URL Website | cuir.car.chula.ac.th |
