| 초록 |
HMQ-T (2-(4-hydroxy-3-methoxystyryl)-1-methylquinolinium 4-methylbenzenesulfonate) and HMQ-TMS (2-(4-hydroxy-3-methoxystyryl)-1-methylquinolinium 2,4,6-trimethylbenzenesulfonate) derivative are composed of HMQ cations and benzenesulfonate counter anions such as T and TMS. The HMQ derivatives have analogous crystal structure and molecular alignment. However, the crystal morphology of each derivative has different forms depending on counter anions of derivatives. We use molecular modeling to investigate the crystal morphology and molecular characteristics in methanol solution. By using molecular dynamic (MD) simulation and geometric optimization, interaction energies between crystal molecules and solvent molecules are calculated. The interaction energies are applied to analyze crystal morphology. Moreover, cleaving the π-π stacking layer of HMQ cation shows clear distinction between HMQ-TMS and HMQ-T. Although HMQ-TMS can be cleaved through ac-plane which is the π-π stacking layer of HMQ cation, HMQ-T cannot be cleaved through bc-plane which is the π-π stacking layer of HMQ cation. We could find difference of cleaving by calculating surface energy. |
