期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

Theoretical Studies on the Hydrogen-bonding and π-Stacking Interactions in the m-Nisoldipine Polymorphism Dimers

Theoretical Studies on the Hydrogen-bonding and π-Stacking Interactions in the m-Nisoldipine Polymorphism Dimers
原文传递
导出
摘要 The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： dimer I （a：dimer, O…H--N）, dimer II （b-dimer, O…H--N）, dimer III （b-dimer, n-stacking-c）, and dimer IV （b-dimer, n-stacking-p）. The interaction energies of the four dimers are along the sequence of II〉I〉III〉IV. The intermolecular distance of the interactions follows the order： I （O…H--N）〈II （O…H--N）, and III （n-stacking）〈 IV （n-stacking）. Both the O…H--N hydrogen-bonding and n-stacking interactions belong to weak non-covalent interactions. The O…H--N hydrogen-bonding interactions with more electrostatic characters are stronger than the n-stacking interactions. The strength of the weak interactions decreases in the order： I〉II〉III〉IV, and the electrostatic character decreases along the sequence： I〉II〉III〉IV. The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： dimer I （a：dimer, O…H--N）, dimer II （b-dimer, O…H--N）, dimer III （b-dimer, n-stacking-c）, and dimer IV （b-dimer, n-stacking-p）. The interaction energies of the four dimers are along the sequence of II〉I〉III〉IV. The intermolecular distance of the interactions follows the order： I （O…H--N）〈II （O…H--N）, and III （n-stacking）〈 IV （n-stacking）. Both the O…H--N hydrogen-bonding and n-stacking interactions belong to weak non-covalent interactions. The O…H--N hydrogen-bonding interactions with more electrostatic characters are stronger than the n-stacking interactions. The strength of the weak interactions decreases in the order： I〉II〉III〉IV, and the electrostatic character decreases along the sequence： I〉II〉III〉IV.
作者 Zhu,Min Meng,Lingpeng Zheng,Shijun Wang,Jing Zeng,Yanli
机构地区 Institute of Computational Quantum Chemistry School of Pharmaceutical Sciences
出处 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2012年第2期233-240,共8页 中国化学（英文版）
基金 Project supported by the National Natural Science Foundation of China （Nos. 20801017, 20973053, 21073051）, the Natural Science Foundation of Hebei Province （Nos. B2010000371, B2011205058）, the Education Department Foundation of Hebei Province （No.ZD2010126）.
关键词 intermolecular interaction QTAIM study density functional calculations hydrogen bonds n-stacking interaction intermolecular interaction, QTAIM study, density functional calculations, hydrogen bonds, n-stacking interaction
分类号 O614.813 [理学—无机化学] O441.1 [理学—电磁学]
  • 相关文献

参考文献36

  • 1Jeffrey, G. A. An Introduction to Hydrogen Bonding, Oxford University Press, Oxford, 1997.
  • 2Jeffrey, G. A.; Saenger, W. Hydrogen Bonding in Biological Structures, Springer-Verlag, Berlin, Germany, 1991.
  • 3Scheiner, S. Hydrogen Bonding: A Theoretical Perspective, Oxford University Press, New York, 1997.
  • 4Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2007, 9, 5291.
  • 5Riley, K. E.; Pitonak, M.;Cemy, J.; Hobza, P. J. Chem. Theory Comput. 2010, 6, 66.
  • 6Ziegler, T. Chem. Rev. 1991, 91,651.
  • 7Gonzalez, L.; Mo, O.; Yanez, M. J. Org. Chem. 1999, 64, 2314.
  • 8Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr. J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G. Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; A1-Laham, M. A.; Peng, C. Y.; Nanayak- kara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004.
  • 9Backe, A. D. J. Chem. Phys. 1993, 98, 5648.
  • 10Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1982, 104, 2797.
Chinese Journal of Chemistry
2012年 第2期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部