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oai:hiroshima.repo.nii.ac.jp:02007254 2025-02-21T09:34:22Z 1730444907710

Dihydrogen bonded phenol–borane-dimethylamine complex : An experimental and theoretical study Patwari, G. Naresh Patwari G. Naresh Ebata, Takayuki Ebata Takayuki Mikami, Naohiko Mikami Naohiko open access Copyright (c) 2002 American Institute of Physics. 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. American Institute of Physics 2002-04-08 eng journal article VoR https://hiroshima.repo.nii.ac.jp/records/2007254 10.1063/1.1459415 http://dx.doi.org/10.1063/1.1459415 0021-9606 AA00694991 Journal of Chemical Physics Journal of Chemical Physics 116 14 6056 6056 6063 https://hiroshima.repo.nii.ac.jp/record/2007254/files/JChemPhys_116_6056.pdf 113.0 KB