Vibrational spectroscopy of hydroxy-heterobiaryls. IR-active modes of [2,2′-bipyridyl]-3,3′-diol

Paweł Borowicz; Andrzej Leś; Ludwik Adamowicz; Jacek Waluk

doi:10.1039/b410316e

Vibrational spectroscopy of hydroxy-heterobiaryls. IR-active modes of [2,2′-bipyridyl]-3,3′-diol

Paweł Borowicz, Andrzej Leś, Ludwik Adamowicz, Jacek Waluk

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Abstract

All observed IR-active vibrational modes of [2,2′-bipyridyl]-3,3′-diol (BP(OH)₂) and its two isotopomers, BP(OD)₂ and BP(OH)₂-d₆ have been assigned on the basis of the comparison of experimental results with predictions obtained from DFT (B3LYP/6-31G(d, p)) calculations. The sensitivity of the vibrational transitions to the environment has been studied by comparing the spectra recorded in vapour, different solutions, KBr pellets, and cryogenic argon matrices. The results may be useful for the quantum control of excited state single or double proton transfer in BP(OH)₂.

Original language	English (US)
Pages (from-to)	143-148
Number of pages	6
Journal	Photochemical and Photobiological Sciences
Volume	4
Issue number	1
DOIs	https://doi.org/10.1039/b410316e
State	Published - Dec 22 2005

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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abstract = "All observed IR-active vibrational modes of [2,2′-bipyridyl]-3,3′-diol (BP(OH)2) and its two isotopomers, BP(OD)2 and BP(OH)2-d6 have been assigned on the basis of the comparison of experimental results with predictions obtained from DFT (B3LYP/6-31G(d, p)) calculations. The sensitivity of the vibrational transitions to the environment has been studied by comparing the spectra recorded in vapour, different solutions, KBr pellets, and cryogenic argon matrices. The results may be useful for the quantum control of excited state single or double proton transfer in BP(OH)2.",

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AU - Borowicz, Paweł

AU - Leś, Andrzej

AU - Adamowicz, Ludwik

AU - Waluk, Jacek

PY - 2005/12/22

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N2 - All observed IR-active vibrational modes of [2,2′-bipyridyl]-3,3′-diol (BP(OH)2) and its two isotopomers, BP(OD)2 and BP(OH)2-d6 have been assigned on the basis of the comparison of experimental results with predictions obtained from DFT (B3LYP/6-31G(d, p)) calculations. The sensitivity of the vibrational transitions to the environment has been studied by comparing the spectra recorded in vapour, different solutions, KBr pellets, and cryogenic argon matrices. The results may be useful for the quantum control of excited state single or double proton transfer in BP(OH)2.

AB - All observed IR-active vibrational modes of [2,2′-bipyridyl]-3,3′-diol (BP(OH)2) and its two isotopomers, BP(OD)2 and BP(OH)2-d6 have been assigned on the basis of the comparison of experimental results with predictions obtained from DFT (B3LYP/6-31G(d, p)) calculations. The sensitivity of the vibrational transitions to the environment has been studied by comparing the spectra recorded in vapour, different solutions, KBr pellets, and cryogenic argon matrices. The results may be useful for the quantum control of excited state single or double proton transfer in BP(OH)2.

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Vibrational spectroscopy of hydroxy-heterobiaryls. IR-active modes of [2,2′-bipyridyl]-3,3′-diol

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