Dihydrogen bonded phenol–borane-dimethylamine complex : An experimental and theoretical study
Journal of Chemical Physics Volume 116 Issue 14
Page 6056-6063
published_at 2002-04-08
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| File | |
| Title ( eng ) |
Dihydrogen bonded phenol–borane-dimethylamine complex : An experimental and theoretical study
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| Creator |
Patwari G. Naresh
Mikami Naohiko
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| Source Title |
Journal of Chemical Physics
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| Volume | 116 |
| Issue | 14 |
| Start Page | 6056 |
| End Page | 6063 |
| Abstract |
Continuing with our earlier communication on the dihydrogen bonded phenol–borane-dimethylamine complex [J. Chem. Phys. 113, 9885 (2000)], we report here, the realistic structure of the said complex calculated using density functional theory at B3LYP/6-31 ++G(d,p) level. The agreement between the experimental and calculated vibrational spectrum for both the N–H and O–H stretching vibrations along with the low-frequency vibrations that appear in combination with O–H stretching, provides the basis for structural assignment. Analysis of the fate of B–H bonds and B–H stretching vibrations upon formation of dihydrogen bond reveals an anomalous behavior of average bond strengthening.
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Institute of Physics
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| Date of Issued | 2002-04-08 |
| Rights |
Copyright (c) 2002 American Institute of Physics.
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0021-9606
[DOI] 10.1063/1.1459415
[NCID] AA00694991
[DOI] http://dx.doi.org/10.1063/1.1459415
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