DFT investigation on dihydrogen-bonded amine-borane complexes

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• 作者：Shihai Yan ; Hongmei Zou ; Wukui Kang ; Lixiang Sun
• 关键词：Amine ; borane ; Dihydrogen bond ; Dimerization ; NMR parameters ; Substituent group
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：22
• 期：1
• 全文大小：1,262 KB
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• 作者单位：Shihai Yan (1)
  Hongmei Zou (2)
  Wukui Kang (1)
  Lixiang Sun (3)
  
  1. College of Chemistry and Pharmaceutical Sciences, Qingdao Agricultural University, Qingdao, 266109, China
  2. College of Food Science and Engineering, Qingdao Agricultural University, Qingdao, 266109, China
  3. College of Chemistry and Materials Science, Ludong University, Yantai, 264025, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The DFT method has been employed in the exploration on dihydrogen-bonded amine-borane complexes, with a special emphasis on the dimerization and substituent group effect. Stable dihydrogen bonded complexes can be generated from these amine-borane monomers with the appearance of NHδ+…Hδ-B interactions. The binding energy decreases gradually with the increase of the steric effect of the substituents. The substituent group number mainly varies the C-N bond length. The dimerization generates close H…H and influences predominantly the N-B distance. The effect of dimerization on IR and vibrational circular dichroism (VCD) spectra is stronger than that of the number of substituent groups, which leads to distinct NBO charge variation on α-C. Both the substituent group number and dimerization enhance the chemical shift difference between hydrogen atoms covalently bonded to N and B, Δδ _H-H, which can be hired as an index for structural determination. It is proposed that amine-borane complexes with more substituent groups in higher degree of polymerization are potentially interesting materials for hydrogen storage.