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Complete assignment of the vibrational spectra of borazine: the inorganic benzene.

作者信息

Parker Stewart F

机构信息

ISIS Facility, STFC Rutherford Appleton Laboratory Chilton, Didcot OX11 0QX UK

出版信息

RSC Adv. 2018 Jun 29;8(42):23875-23880. doi: 10.1039/c8ra04845b. eCollection 2018 Jun 27.

DOI:10.1039/c8ra04845b
PMID:35540255
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9081783/
Abstract

Borazine continues to be relevant in industries as diverse as energy utilisation fuel cells and as a possible route to boron nitride. Despite it having been known for almost a century, the vibrational spectroscopy of borazine is still incomplete. The inclusion of inelastic neutron scattering spectra has enabled the observation of all of the internal modes of borazine (including the infrared and Raman forbidden modes) for the first time. A complete assignment has been generated with the use of dispersion corrected DFT calculations. This has shown that the accepted ordering of the modes is incorrect in some cases and rationalised conflicting assignments in the literature.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/a01ec2278aa1/c8ra04845b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/ed84a1170a86/c8ra04845b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/cf72bba9f79d/c8ra04845b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/3360dd2657c0/c8ra04845b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/650e21834d2a/c8ra04845b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/860e6094c485/c8ra04845b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/07c50123d7e8/c8ra04845b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/a01ec2278aa1/c8ra04845b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/ed84a1170a86/c8ra04845b-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/cf72bba9f79d/c8ra04845b-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/3360dd2657c0/c8ra04845b-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/650e21834d2a/c8ra04845b-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/860e6094c485/c8ra04845b-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/07c50123d7e8/c8ra04845b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/816f/9081783/a01ec2278aa1/c8ra04845b-f7.jpg

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