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Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH4(NH3)n- Clusters
Joint Authors
Arabpour, Masoumeh
Zare, Nahid
Solimannejad, Mohammad
Kakanejadifard, Ali
Zabardasti, Abedien
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-08-12
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
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 clusters constructed from mixed H3B–H⋯H–NH2 dihydrogen and H2N–H⋯NH3 hydrogen bonds are more remarkable.
The negative cooperativity increases with size and number of hydrogen bonds in cluster.
The B–H stretching frequencies show blue shifts with respect to cluster formation.
Greater blue shift in stretching frequencies was predicted for B–H bonds which did not contribute to dihydrogen bonding with NH3 molecules.
The structures were analyzed with the atoms in molecules (AIM) methodology.
American Psychological Association (APA)
Zabardasti, Abedien& Zare, Nahid& Arabpour, Masoumeh& Kakanejadifard, Ali& Solimannejad, Mohammad. 2013. Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH4(NH3)n- Clusters. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-453551
Modern Language Association (MLA)
Zabardasti, Abedien…[et al.]. Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH4(NH3)n- Clusters. Journal of Chemistry No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-453551
American Medical Association (AMA)
Zabardasti, Abedien& Zare, Nahid& Arabpour, Masoumeh& Kakanejadifard, Ali& Solimannejad, Mohammad. Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in BH4(NH3)n- Clusters. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-453551
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-453551