caa a22 4500 605511144 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2776-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2776-0 Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia [Elektronische Daten] [Lei Gao, Xueying Zhang, Lingpeng Meng, Yanli Zeng] 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 Springer-Verlag Berlin Heidelberg, 2015 Cooperativity nationallicence Diborane nationallicence Electrostatic potential nationallicence Hydrogen bond nationallicence Gao Lei Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut Zhang Xueying Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut Meng Lingpeng Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut Zeng Yanli Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-6 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2776-0 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/s00894-015-2776-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Lei Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Zhang Xueying Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Meng Lingpeng Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut NATIONALLICENCE 700 1- Zeng Yanli Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, 050024, Shijiazhuang, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-6 1610-2940 21:9<1 2015 21 894