Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone

Wing Sum Chan; Chensheng Ma; Wai Ming Kwok; Lee David Phillips

doi:10.1021/jp044546+

Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone

Wing Sum Chan, Chensheng Ma, Wai Ming Kwok, Lee David Phillips

Research output: Journal article publication › Journal article › Academic research › peer-review

44 Citations (Scopus)

Abstract

The structure, dynamics, and hydrogen bonding effects on the triplet state of the phototrigger model compound p-methoxyacetophenone (MAP) were analyzed using piesecond and nanosecond time-resolved resonance Raman spectroscopy combined with density fuctional theory calculations. The ground and triple states of MAP were found to be associated strongly with the water solvent molecules in the 50% H2O/50% MeCN solvent system. H-bonds at the carbonyl site involving one water molecule was found to be the most stable for both the ground and the triplet state. It was also found out that the triplet of both the free MAP and the carbonyl H-bond complex was generated rapidly after photoexcitation.

Original language	English
Pages (from-to)	3454-3469
Number of pages	16
Journal	Journal of Physical Chemistry A
Volume	109
Issue number	15
DOIs	https://doi.org/10.1021/jp044546+
Publication status	Published - 21 Apr 2005
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp044546+

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title = "Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone",

abstract = "The structure, dynamics, and hydrogen bonding effects on the triplet state of the phototrigger model compound p-methoxyacetophenone (MAP) were analyzed using piesecond and nanosecond time-resolved resonance Raman spectroscopy combined with density fuctional theory calculations. The ground and triple states of MAP were found to be associated strongly with the water solvent molecules in the 50% H2O/50% MeCN solvent system. H-bonds at the carbonyl site involving one water molecule was found to be the most stable for both the ground and the triplet state. It was also found out that the triplet of both the free MAP and the carbonyl H-bond complex was generated rapidly after photoexcitation.",

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Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone. / Chan, Wing Sum; Ma, Chensheng; Kwok, Wai Ming et al.
In: Journal of Physical Chemistry A, Vol. 109, No. 15, 21.04.2005, p. 3454-3469.

Research output: Journal article publication › Journal article › Academic research › peer-review

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T1 - Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone

AU - Chan, Wing Sum

AU - Ma, Chensheng

AU - Kwok, Wai Ming

AU - Phillips, Lee David

PY - 2005/4/21

Y1 - 2005/4/21

N2 - The structure, dynamics, and hydrogen bonding effects on the triplet state of the phototrigger model compound p-methoxyacetophenone (MAP) were analyzed using piesecond and nanosecond time-resolved resonance Raman spectroscopy combined with density fuctional theory calculations. The ground and triple states of MAP were found to be associated strongly with the water solvent molecules in the 50% H2O/50% MeCN solvent system. H-bonds at the carbonyl site involving one water molecule was found to be the most stable for both the ground and the triplet state. It was also found out that the triplet of both the free MAP and the carbonyl H-bond complex was generated rapidly after photoexcitation.

AB - The structure, dynamics, and hydrogen bonding effects on the triplet state of the phototrigger model compound p-methoxyacetophenone (MAP) were analyzed using piesecond and nanosecond time-resolved resonance Raman spectroscopy combined with density fuctional theory calculations. The ground and triple states of MAP were found to be associated strongly with the water solvent molecules in the 50% H2O/50% MeCN solvent system. H-bonds at the carbonyl site involving one water molecule was found to be the most stable for both the ground and the triplet state. It was also found out that the triplet of both the free MAP and the carbonyl H-bond complex was generated rapidly after photoexcitation.

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

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Time-resolved resonance raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone

Abstract

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