선택한 단어 수는 입니다.
최소 단어 이상 선택하여야 합니다.
최소 단어 이상 선택하여야 합니다.
선택한 단어 수는 30입니다.
최대 10 단어까지만 선택 가능합니다.
최대 10 단어까지만 선택 가능합니다.
제안 방법
- In order to establish a method for calculating proton affinities in the gas phase and aqueous solution, we performed density functional theoretical study on 16 molecules shown in Scheme 1. This is also to check the vdw parameters of atoms used for the solvation energy calculation for the heterocyclic ring that was developed already and to optimize the value for chlorine attached to the ring.
- We performed B3LYP flavor of DFT calculations with six different basis sets on the nitrogen-containing heterocyclic aromatic compounds for the pKa calculations. The inclusion of the diffuse function would greatly improve the quality of the numerical results.
이론/모형
- and so we briefly described the overall procedure. Continuum solvent model was applied to the calculations. The solvation Gibbs free energy was given by the sum of the non-electrostatic contribution due to the creation of the solute cavity in the solvent and the electrostatic interaction between solute and solvent.
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