Assessment of density functionals and force field methods on anion-π interaction in heterocyclic calix complexes
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1616-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1616-8 | ||
| 245 | 0 | 0 | |a Assessment of density functionals and force field methods on anion-π interaction in heterocyclic calix complexes |h [Elektronische Daten] |c [Kedong Wang, Jian Lv, Junjian Miao] |
| 520 | 3 | |a The performance of ten density functionals and four force field methods in describing non-covalent interactions have been assessed by studying the interaction energies and structures of the four anion-π complexes involving tetraoxacalix[2]arene[2]triazine and various anions. Their structures are optimized at MP2/6-311++G(d,p) level, and interaction energies are obtained at DF-MP2-F12/aug-cc-pVDZ level. The result shows that the functional M06-2X predicts the most reliable interaction energy, followed by wB97XD and BHandH. B97D slightly overestimates the interaction energy. Other functionals and force field methods seriously overestimate the interaction energy. For the structures, three functionals M06-2X, wB97XD and BH and H predict the most reliable results, followed by B97D. The force field methods predict the largest deviations. The present work suggests that the functional M06-2X is a reliable method to describe energies and structural properties of the large molecules involving the anion-π interactions. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Anion-π interactions |2 nationallicence | |
| 690 | 7 | |a Interaction energy |2 nationallicence | |
| 690 | 7 | |a Density functional |2 nationallicence | |
| 700 | 1 | |a Wang |D Kedong |u College of Physics and Electronic Engineering, Henan Normal University, 453007, Xinxiang, China |4 aut | |
| 700 | 1 | |a Lv |D Jian |u College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450011, Zhengzhou, China |4 aut | |
| 700 | 1 | |a Miao |D Junjian |u School of Chemistry and Chemical Engineering, Nanjing University, 210093, Nanjing, People's Republic of China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-6 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1616-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1616-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Kedong |u College of Physics and Electronic Engineering, Henan Normal University, 453007, Xinxiang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lv |D Jian |u College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450011, Zhengzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Miao |D Junjian |u School of Chemistry and Chemical Engineering, Nanjing University, 210093, Nanjing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-6 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||