Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules

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• 作者：Rachida Fodil ; Majda Sekkal-Rahal ; Adlane Sayede
• 关键词：κ ; carrabiose ; H ; bonding complexes ; DFT methods ; Basis set superposition error (BSSE) ; Counterpoise (CP) correction
• 刊名：Journal of Molecular Modeling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：0948-5023
• 卷排序：23

文摘

Interaction of water molecules with κ-carrabiose disaccharide, within three H-bonding complexes, was investigated. Particular interest was focused on the way with which the BSSE correction has to be performed. Two strategies were used, either performing BSSE correction during or after optimization. For this aim, several DFT-functionals (hybrid GGA and hybrid meta-GGA) and 6–31 + G* basis set were considered. The results demonstrated the uselessness of including of BSSE-CP correction during optimization for all complexes. From a structural point of view, a proper H-bonding description was obtained using the PBE0 functional for all complexes. The basis set effect on the BSSE using B3LYP functional was also investigated. The reliability of B3LYP/6–31 + G** and B3LYP/6–31++G** models for the complexes involving one or two water molecules was reported while the use of B3LYP/6–311 + G** or B3LYP/6-311++G** levels was shown to be more appropriate for larger complexes equivalent to that involving three water molecules. CP-corrected interaction energies were demonstrated to be closer to CBS-4 M interaction energies than the uncorrected ones.