caa a22 4500 605488231 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1657-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1657-z Explicitly correlated interaction potential energy profile of imidazole+CO2 complex [Elektronische Daten] [S. Dalbouha, M. Prakash, V. Timón, N. Komiha, M. Hochlaf, M. Senent] 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 Cs 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. Springer-Verlag Berlin Heidelberg, 2015 ZIFs nationallicence CO2 capture nationallicence Ab initio nationallicence Imidazoles nationallicence Dalbouha S. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut Prakash M. Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 boulevard Descartes, 77454, Marne-La-Vallée, France aut Timón V. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut Komiha N. LS3ME-Equipe de Chimie Théorique et Modélisation, Faculté des Sciences, Université Mohamed V, 4 Avenue Ibn Batouta, B.P 1014 RP, Rabat, Rabat, Morocco aut Hochlaf M. Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 boulevard Descartes, 77454, Marne-La-Vallée, France aut Senent M. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-10 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1657-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1657-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dalbouha S. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut NATIONALLICENCE 700 1- Prakash M. Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 boulevard Descartes, 77454, Marne-La-Vallée, France aut NATIONALLICENCE 700 1- Timón V. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut NATIONALLICENCE 700 1- Komiha N. LS3ME-Equipe de Chimie Théorique et Modélisation, Faculté des Sciences, Université Mohamed V, 4 Avenue Ibn Batouta, B.P 1014 RP, Rabat, Rabat, Morocco aut NATIONALLICENCE 700 1- Hochlaf M. Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 boulevard Descartes, 77454, Marne-La-Vallée, France aut NATIONALLICENCE 700 1- Senent M. Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006, Madrid, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-10 1432-881X 134:5<1 2015 134 214