Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2776-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2776-0 | ||
| 245 | 0 | 0 | |a Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia |h [Elektronische Daten] |c [Lei Gao, Xueying Zhang, Lingpeng Meng, Yanli Zeng] |
| 520 | 3 | |a The character of the bridged hydrogen atom (Hb) of B2H6 has become a hot issue in recent years. In this work, the complexes B2H6 · · · NH3, B2H2X4 · · · nNH3 (n = 1, 2) and 2HF · · · B2H2X4 · · · 2NH3 (X = Cl, Br, I) were constructed and studied based on the M06-2X calculations to investigate how to enhance the Hb · · · N hydrogen-bonded interaction. When the terminal hydrogen atoms (Ht) of B2H6 were replaced by X (X = Cl, Br, I) atoms, the Hb · · · N hydrogen bond were strengthened. According to the electrostatic potentials in B2H2X4, two HF molecules were added to the interspace of the B-H-B-H four-membered ring of the B2H2X4 · · · 2NH3 complexes, and H · · · X hydrogen bond formed, resulting in further enhancing effect of Hb · · · N hydrogen bond. As a result, the positive cooperative effect of Hb · · · N hydrogen bond and H · · · X hydrogen bond do enhance the interactions of each other. The two measures not only enhance the strength of Hb · · · N hydrogen bond, but also achieve the goal to make the Hb · · · N hydrogen bond perpendicular to B · · · B direction. Graphical Abstract Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammoniaᅟ | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Cooperativity |2 nationallicence | |
| 690 | 7 | |a Diborane |2 nationallicence | |
| 690 | 7 | |a Electrostatic potential |2 nationallicence | |
| 690 | 7 | |a Hydrogen bond |2 nationallicence | |
| 700 | 1 | |a Gao |D Lei |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 | |
| 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 Zeng |D Yanli |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 21/9(2015-09-01), 1-6 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2776-0 |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/s00894-015-2776-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Lei |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 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 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 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-6 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||