DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions

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• 作者：Ling Qiu ; Qingzhu Liu ; Yang Wang ; Tengfei Wang ; Hui Yang ; Xuehai Ju…
• 关键词：MBP ; Dimer ; Crystal ; Hydrogen ; bonding interaction ; Thermodynamic property
• 刊名：Structural Chemistry
• 出版年：2015
• 出版时间：June 2015
• 年：2015
• 卷：26
• 期：3
• 页码：845-858
• 全文大小：714 KB
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• 作者单位：Ling Qiu (1)
  Qingzhu Liu (1)
  Yang Wang (1)
  Tengfei Wang (1)
  Hui Yang (1)
  Xuehai Ju (2)
  Shineng Luo (1)
  Jianguo Lin (1)
  
  1. Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi, 214063, People’s Republic of China
  2. Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

Theoretical studies on the monomers, dimers, and crystal of the prototypical bisphosphonic acid, methylenebisphosphonic acid (MBP), were performed at different density functional theory levels. The hydrogen bonding, interaction energy, thermodynamic property, lattice energy, and electronic structure were investigated. Five stable dimers were identified through the intermolecular hydrogen-bonding interaction, and the stability order was estimated by the interaction energies. For the most stable dimer, the interaction energy is ?70.86?kJ/mol at the M06-2X/6-311++G** level, while that for the least stable dimer is ?6.74?kJ/mol. At 298.15?K, the changes of Gibbs free energies (?em class="EmphasisTypeItalic">G) for the dimerization processes of five dimers are all negative (?22.72, ?5.09, ?.46, ?14.02, and ?00.70?kJ/mol), suggesting these dimers can be spontaneously produced from the isolated monomer at room temperature. The stability order of dimers derived from the ?em class="EmphasisTypeItalic">G _T values agrees well with that determined by the interaction energies. The lattice energy for the crystalline MBP was predicted to be ?28.90 and ?99.79?kJ/mol by GGA/PBE and GGA/PW91, respectively, whereas it was overestimated by LDA/CA–PZ (?319.72?kJ/mol). The band structure calculations indicate that MBP is a wide-gap insulator with a band gap of more than 6.0?eV. The charge distribution and bonding overlap populations show that the bond strength of O–H is less than other bonds due to taking part in the formation of intermolecular hydrogen bonds.