Explicitly correlated interaction potential energy profile of imidazole + CO2 complex

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• 作者：S. Dalbouha ; M. Prakash ; V. Timón ; N. Komiha ; M. Hochlaf…
• 关键词：ZIFs ; CO2 capture ; Ab initio ; Imidazoles
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2015
• 出版时间：May 2015
• 年：2015
• 卷：134
• 期：5
• 全文大小：1,192 KB
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• 作者单位：S. Dalbouha (1) (3)
  M. Prakash (2)
  V. Timón (1)
  N. Komiha (3)
  M. Hochlaf (2)
  M. L. Senent (1)
  
  1. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain
  3. LS3ME-Equipe de Chimie Théorique et Modélisation, Faculté des Sciences, Université Mohamed V, 4 Avenue Ibn Batouta, Rabat, B.P 1014 RP, Rabat, Morocco
  2. Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 boulevard Descartes, 77454, Marne-La-Vallée, France
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

In this paper, the interaction potential energy profiles corresponding to the imidazole + CO₂ system are determined using explicitly correlated coupled-cluster methods (CCSD(T)-F12) in combination with the VTZ-F12 basis set. The imidazole + CO₂ van der Waals complex, which represents a relevant system for the study of the CO₂ capture and storage in new materials, such as the zeolitic imidazolate frameworks (ZIFs), shows three different equilibrium geometries, two planar ones of C_s symmetry and one C₁ structure. Their geometrical parameters and harmonic frequencies, as well as the one-dimensional potential energy profiles for the complex formation processes, are provided. Intermolecular bindings occur through the imidazole nitrogen atoms. The interaction energy depends strongly on the two molecule relative orientations. The full-dimensional intermolecular potentials show a significant anisotropy. The implications for the macromolecular simulations of the CO₂ capture and sequestration in ZIFs are discussed. Preliminary tests of various theoretical methods (DFT and ab initio) have been performed to search for a methodology suitable for further application in large systems such as the substituted imidazoles (Zn-imidazoles or R-imidazoles). In these tests, the results obtained using CCSD(T)-F12 are employed as benchmarks. Suddenly, the MP2 theory competes with the explicitly correlated methods. MP2 theory corrects the deviation of the density functional theory calculations in the long-range region.