Infrared spectroscopic studies on 4-amino-6-oxopyrimidine in a low-temperature Xe matrix and crystalline polymorphs composed of double hydrogen-bonded ribbons

Kazuko Ohyama; Kenta Goto; Teruo Shinmyozu; Norifumi Yamamoto; Shota Iizumi; Masaya Miyagawa; Munetaka Nakata; Hiroshi Sekiya

doi:10.1016/j.cplett.2014.01.059

Infrared spectroscopic studies on 4-amino-6-oxopyrimidine in a low-temperature Xe matrix and crystalline polymorphs composed of double hydrogen-bonded ribbons

Kazuko Ohyama, Kenta Goto, Teruo Shinmyozu, Norifumi Yamamoto, Shota Iizumi, Masaya Miyagawa, Munetaka Nakata, Hiroshi Sekiya

Department of Applied Molecular Chemistry

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

1 Citation (Scopus)

Abstract

Infrared (IR) spectra of the enol and keto forms of 4-amino-6-oxopyrimidine (AOP) isolated in a low-temperature Xe matrix were recorded, where the change from the keto to the enol form was found to be induced by UV irradiation (λ > 270 nm). On the other hand, the hydrated crystal of AOP exhibited a similar IR spectrum to the anhydrous crystal by dehydration, suggesting that the dehydrated and anhydrous crystals are polymorphs. It has been found from the IR spectral analyses that the AOP crystal is dominated by infinite double H-bonded ribbons, which has been supported by quantum chemical calculations.

Original language	English
Pages (from-to)	138-143
Number of pages	6
Journal	Chemical Physics Letters
Volume	595-596
DOIs	https://doi.org/10.1016/j.cplett.2014.01.059
Publication status	Published - Mar 18 2014

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.01.059

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Infrared spectroscopic studies on 4-amino-6-oxopyrimidine in a low-temperature Xe matrix and crystalline polymorphs composed of double hydrogen-bonded ribbons. / Ohyama, Kazuko; Goto, Kenta; Shinmyozu, Teruo; Yamamoto, Norifumi; Iizumi, Shota; Miyagawa, Masaya; Nakata, Munetaka; Sekiya, Hiroshi.

In: Chemical Physics Letters, Vol. 595-596, 18.03.2014, p. 138-143.

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

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title = "Infrared spectroscopic studies on 4-amino-6-oxopyrimidine in a low-temperature Xe matrix and crystalline polymorphs composed of double hydrogen-bonded ribbons",

abstract = "Infrared (IR) spectra of the enol and keto forms of 4-amino-6-oxopyrimidine (AOP) isolated in a low-temperature Xe matrix were recorded, where the change from the keto to the enol form was found to be induced by UV irradiation (λ > 270 nm). On the other hand, the hydrated crystal of AOP exhibited a similar IR spectrum to the anhydrous crystal by dehydration, suggesting that the dehydrated and anhydrous crystals are polymorphs. It has been found from the IR spectral analyses that the AOP crystal is dominated by infinite double H-bonded ribbons, which has been supported by quantum chemical calculations.",

author = "Kazuko Ohyama and Kenta Goto and Teruo Shinmyozu and Norifumi Yamamoto and Shota Iizumi and Masaya Miyagawa and Munetaka Nakata and Hiroshi Sekiya",

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T1 - Infrared spectroscopic studies on 4-amino-6-oxopyrimidine in a low-temperature Xe matrix and crystalline polymorphs composed of double hydrogen-bonded ribbons

AU - Ohyama, Kazuko

AU - Goto, Kenta

AU - Shinmyozu, Teruo

AU - Yamamoto, Norifumi

AU - Iizumi, Shota

AU - Miyagawa, Masaya

AU - Nakata, Munetaka

AU - Sekiya, Hiroshi

PY - 2014/3/18

Y1 - 2014/3/18

N2 - Infrared (IR) spectra of the enol and keto forms of 4-amino-6-oxopyrimidine (AOP) isolated in a low-temperature Xe matrix were recorded, where the change from the keto to the enol form was found to be induced by UV irradiation (λ > 270 nm). On the other hand, the hydrated crystal of AOP exhibited a similar IR spectrum to the anhydrous crystal by dehydration, suggesting that the dehydrated and anhydrous crystals are polymorphs. It has been found from the IR spectral analyses that the AOP crystal is dominated by infinite double H-bonded ribbons, which has been supported by quantum chemical calculations.

AB - Infrared (IR) spectra of the enol and keto forms of 4-amino-6-oxopyrimidine (AOP) isolated in a low-temperature Xe matrix were recorded, where the change from the keto to the enol form was found to be induced by UV irradiation (λ > 270 nm). On the other hand, the hydrated crystal of AOP exhibited a similar IR spectrum to the anhydrous crystal by dehydration, suggesting that the dehydrated and anhydrous crystals are polymorphs. It has been found from the IR spectral analyses that the AOP crystal is dominated by infinite double H-bonded ribbons, which has been supported by quantum chemical calculations.

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