Photofragment-Detected IR Spectroscopy (PFDIRS) for the OH Stretching Vibration of the Hydrogen-Bonded Clusters in the S1 StateApplication to 2-Naphthol-B (B = H2O and CH3OH) Clusters

Matsumoto, Yoshiteru; Ebata, and Takayuki; Mikami, Naohiko

doi:10.1021/jp010653h

Cited by 26 publications

(43 citation statements)

References 21 publications

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“…Measured gas phase O−H stretching frequency data is available for 2-naphthol, 2-naphthol−H 2 O, 2-naphthol−CH 3 OH, 2-naphthol−NH 3 , and 2-naphthol−NH 2 CH 3 . 33,34,37 The predicted scaling factors for gas phase complexes with similar O−H stretching frequencies 2-naphthol (3609 cm −1 ), 2-naphthol−H 2 O (3408 cm −1 ), and 2-naphthol−CH 3 OH (3303 cm −1 ) are 0.955, 0.978, and 0.973, respectively. The additional gas phase calculations are presented in a correlation plot with measured values in the Supporting Information, Figure S2.…”

Section: ■ Details On Experiments and Calculationsmentioning

confidence: 93%

Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O–H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols

et al. 2015

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To assess the potential use of O−H stretching modes of aromatic alcohols as ultrafast local probes of transient structures and photoacidity, we analyze the response of the O−H stretching mode in the 2-naphthol-acetonitrile (2N−CH 3 CN) 1:1 complex after UV photoexcitation. We combine femtosecond UV-infrared pump−probe spectroscopy and a theoretical treatment of vibrational solvatochromic effects based on the Pullin perturbative approach, parametrized at the density functional theory (DFT) level. We analyze the effect of hydrogen bonding on the vibrational properties of the photoacid−base complex in the S 0 state, as compared to O−H stretching vibrations in a wide range of substituted phenols and naphthols covering the 3000−3650 cm −1 frequency range. Ground state vibrational properties of these phenols and naphthols with various substituent functional groups are analyzed in solvents of different polarity and compared to the vibrational frequency shift of 2N induced by UV photoexcitation to the 1 L b electronic excited state. We find that the O−H stretching frequency shifts follow a linear relationship with the solvent polarity function F 0 = (2ε 0 − 2)/(2ε 0 + 1), where ε 0 is the static dielectric constant of the solvent. These changes are directly correlated with photoacidity trends determined by reported pK a values and with structural changes in the O···N and O−H hydrogen-bond distances induced by solvation or photoexcitation of the hydrogen-bonded complexes.

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Section: ■ Details On Experiments and Calculationsmentioning

confidence: 93%

Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O–H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols

et al. 2015

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“…8,9 The permanent electric dipole moments (EDMs) of cis-2HN in both electronic states are known from experiment. 10 Here, we report measurements of the EDMs of cis-2HNW from which information about the degree of charge redistribution on complex formation is derived by comparison with the results for the isolated molecule.…”

Section: Introductionmentioning

confidence: 99%

Flickering dipoles in the gas phase: Structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states

Fleisher

Young

Pratt

et al. 2011

The Journal of Chemical Physics

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Described here are the rotationally resolved S(1)-S(0) electronic spectra of the acid-base complex cis-β-naphthol-H(2)O in the gas phase, both in the presence and absence of an applied electric field. The data show that the complex has a trans-linear O-H⋅⋅⋅O hydrogen bond configuration involving the -OH group of cis-β-naphthol and the oxygen lone pairs of the attached water molecule in both electronic states. The measured permanent electric dipole moments of the complex are 4.00 and 4.66 D in the S(0) and S(1) states, respectively. These reveal a small amount of photoinduced charge transfer between solute and solvent, as supported by density functional theory calculations and an energy decomposition analysis. The water molecule also was found to tunnel through a barrier to internal motion nearly equal in energy to kT at room temperature. The resulting large angular jumps in solvent orientation produce "flickering dipoles" that are recognized as being important to the dynamics of bulk water.

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“…The absorption bands at 2426 and 1630 cm − 1 correspond to the symmetric stretching of the NO 3 group. Around 1630 cm − 1 , there is also a doublet at 1636 and 1650 cm − 1 for the water bending, δ(H 2 O) [14]. The sharp band at 1384 cm − 1 corresponds to the symmetric vibrational mode of the CH 3 group [15], and the weak band at 468 cm − 1 is the characteristic absorption band of ZnO.…”

Section: Resultsmentioning

confidence: 99%

Nanostructured ZnO network films deposited on Al2O3 substrates by chemical bath deposition

Yan

Zeng²,

Xie³

et al. 2009

Thin Solid Films

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Photofragment-Detected IR Spectroscopy (PFDIRS) for the OH Stretching Vibration of the Hydrogen-Bonded Clusters in the S₁ StateApplication to 2-Naphthol-B (B = H₂O and CH₃OH) Clusters

Cited by 26 publications

References 21 publications

Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O–H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols

Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O–H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols

Flickering dipoles in the gas phase: Structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states

Nanostructured ZnO network films deposited on Al2O3 substrates by chemical bath deposition

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