Investigation on Vibrational Spectra and Structures of 4-Mercaptopyridine Monomer and Its Dihydrate

• 作 者: CHENG Jian-bo XUE Wei-qing ZHA
• 机 构: Key Laboratory for Supramolecular Structure and Material of Ministry of Education,Science and Engine
• 出 处: 高等学校化学研究（英文版）
• 发表日期: 2004年期
• 关键词: 4MPY Dihydrate Vibrational spectra DFT Molecular structure
• 基金项目: 国家自然科学基金;the Innovative Scholars of Jilin University;Program for Changjiang Scholars and Innovative Research Team in Chinese Universities;Program for New Century Excellent Talents in Chinese Universit

The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine(4MPY) monomer and its dihydrate were studied by means of the density functional theory(DFT), viz. B3LYP method with the 6-311++G(d,p) basis set. On the basis of the calculations, the assignments of the vibrational spectra of the monomer and the dihydrate were performed, and so were investigated the changes in the structure and the vibrational spectrum of the dihydrate as well as the intermolecular force resulting in the formation of the dihydrate. The calculated results show that each of the water molecule planes is vertical to the pyridine ring plane in the dihydrate that is formed via the H-bonds between 4MPY and water molecules. Furthermore, the structure and the vibrational spectrum of 4MPY can be consi-derably affected by the water molecules.