Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH4(NH3)n- Clusters

Ab initio calculations were used to analyze interactions of BH4- with 1–4 molecules of NH3 at the MP2/6-311++G(d,p) and the B3LYP/6-311++G(d,p) computational levels. In addition to H3B–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in cl...

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Veröffentlicht in:	Journal of chemistry 2013, Vol.2013 (1)
Hauptverfasser:	Zabardasti, Abedien, Zare, Nahid, Arabpour, Masoumeh, Kakanejadifard, Ali, Solimannejad, Mohammad
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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