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A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH 3 BH 3 and LiNH 2 BH 3 : Theory and Experiment
Author(s) -
Lee Seung Mi,
Kang XiangDong,
Wang Ping,
Cheng HuiMing,
Lee Young Hee
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900283
Subject(s) - chemistry , density functional theory , molecular vibration , infrared spectroscopy , intermolecular force , infrared , electronic structure , lithium (medication) , ammonia borane , spectral line , fourier transform infrared spectroscopy , computational chemistry , analytical chemistry (journal) , molecule , hydrogen , hydrogen storage , physics , chromatography , medicine , organic chemistry , quantum mechanics , astronomy , optics , endocrinology
Herein, we systematically investigate the structural, electronic, and vibrational properties of ammonia borane (NH 3 BH 3 , AB) and lithium amidoborane (LiNH 2 BH 3, LAB) through both density functional calculations and experiments. AB and LAB samples are generated and their vibrational spectra are obtained by using Fourier transformed infrared spectroscopy (FTIR). The measured vibrational spectra are in good agreement with the calculated ones. Our calculations show that the Li‐related vibration modes are primarily found in the low‐frequency region (<1000 cm −1 ), and that the intermolecular interactions significantly influence the vibrational spectra. Electronic structure calculations provide insights into the differences between the binding natures of AB and LAB and their influence on the vibrational properties of these compounds.