Tautomerism in substituted cyanopyridone: Ultrafast dynamics and TDDFT studies in water

Na'Il Saleh; John P. Graham; Muhammad Nawaz; Soleiman Hisaindee; Muhammad A. Rauf

doi:10.1016/j.cplett.2014.03.049

Tautomerism in substituted cyanopyridone: Ultrafast dynamics and TDDFT studies in water

Na'Il Saleh, John P. Graham, Muhammad Nawaz, Soleiman Hisaindee, Muhammad A. Rauf

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

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Abstract

Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S₀) and first singlet excited (S₁) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S₁ states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.

Original language	English
Pages (from-to)	1-6
Number of pages	6
Journal	Chemical Physics Letters
Volume	600
DOIs	https://doi.org/10.1016/j.cplett.2014.03.049
Publication status	Published - Apr 29 2014

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.03.049

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title = "Tautomerism in substituted cyanopyridone: Ultrafast dynamics and TDDFT studies in water",

abstract = "Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S0) and first singlet excited (S1) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S1 states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.",

author = "Na'Il Saleh and Graham, {John P.} and Muhammad Nawaz and Soleiman Hisaindee and Rauf, {Muhammad A.}",

note = "Funding Information: N.S. thanks the research program in United Arab Emirates University for financial grant number 27/11/2 . ",

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T2 - Ultrafast dynamics and TDDFT studies in water

AU - Saleh, Na'Il

AU - Graham, John P.

AU - Nawaz, Muhammad

AU - Hisaindee, Soleiman

AU - Rauf, Muhammad A.

N1 - Funding Information: N.S. thanks the research program in United Arab Emirates University for financial grant number 27/11/2 .

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Y1 - 2014/4/29

N2 - Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S0) and first singlet excited (S1) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S1 states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.

AB - Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S0) and first singlet excited (S1) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S1 states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.

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Tautomerism in substituted cyanopyridone: Ultrafast dynamics and TDDFT studies in water

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