DFT investigation on dihydrogen-bonded amine-borane complexes
DFT investigation on dihydrogen-bonded amine-borane complexes
复制标题
二氢键胺-硼烷配合物的 DFT 研究
DOI：
10.1007/s00894-015-2886-8
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发表时间：
2015
影响因子：
2.2
通讯作者：
Lixiang Sun
中科院分区：
文献类型：
--
作者：
Shihai Yan;Hongmei Zou;Wukui Kang;Lixiang Sun
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, ΔδH-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.Graphical AbstractBoth the number of substituent group and dimerization enhance the chemical shift difference of hydrogen atoms covalently bonded on N and B, ΔδH-H, which can be employed as an index for the structural determination.
影响因子：
15
作者：
Vladimír Sychrovský;J. Šponer;P. Hobza
通讯作者：
Vladimír Sychrovský;J. Šponer;P. Hobza