A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2697-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2697-y | ||
| 245 | 0 | 2 | |a A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds |h [Elektronische Daten] |c [Cuicui Liu, Yanli Zeng, Xiaoyan Li, Lingpeng Meng, Xueying Zhang] |
| 520 | 3 | |a Ab initio calculations were carried out in a systematic investigation of P···π pnicogen-bonded complexes XH2P···C2H2/C2H4 and FH2P···C2R2/C2R4 for X = H, CH3, OH, CN, Br, Cl, NO2, F, and R = F, CH3, as well as corresponding Br···π halogen-bonded complexes XBr···C2H2. Both the electron-withdrawing and electron-donating substituents in the electron acceptor have enhancing effects on the strength of P···π interactions. The electron-donating group in the electron donor leads to strengthening while the electron-withdrawing group leads to weakening of P···π interactions. The studied P···π and Br···π interactions are similar and are typically "closed-shell” non-covalent character in nature. Moreover, analyses of natural bond orbital and density difference of molecular formation indicated that charge transfer and polarization also play important roles in P···π interactions. The substituents have direct effects on the molecular electrostatic potential, and the charge transfer amount and extent of polarization of the P···π interaction are also specific to each substituent. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Pnicogen bond |2 nationallicence | |
| 690 | 7 | |a Halogen bond |2 nationallicence | |
| 690 | 7 | |a Substitution effect |2 nationallicence | |
| 690 | 7 | |a Topological analysis of electron density |2 nationallicence | |
| 700 | 1 | |a Liu |D Cuicui |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Zeng |D Yanli |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Li |D Xiaoyan |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Meng |D Lingpeng |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | |
| 700 | 1 | |a Zhang |D Xueying |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-12 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2697-y |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/s00894-015-2697-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Cuicui |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zeng |D Yanli |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Xiaoyan |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Meng |D Lingpeng |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Xueying |u Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-12 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||