Infrared spectroscopy of polybenzimidazole in the dry and hydrate forms: a combined experimental and computational study

Pellegrino Musto; Pietro La Manna; Joshua D. Moon; Michele Galizia; Benny D. Freeman

doi:10.1021/acsomega.8b01699

Infrared spectroscopy of polybenzimidazole in the dry and hydrate forms: a combined experimental and computational study

Pellegrino Musto, Pietro La Manna, Joshua D. Moon, Michele Galizia, Benny D. Freeman

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

9 Citations (Scopus)

Abstract

In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the (NH)/(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H₂O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 °C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.

Original language	English
Pages (from-to)	11592-11607
Number of pages	16
Journal	ACS Omega
Volume	3
Issue number	9
DOIs	https://doi.org/10.1021/acsomega.8b01699
Publication status	Published - 21 Sep 2018
Externally published	Yes

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title = "Infrared spectroscopy of polybenzimidazole in the dry and hydrate forms: a combined experimental and computational study",

abstract = "In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the (NH)/(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H2O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 °C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.",

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AU - Musto, Pellegrino

AU - La Manna, Pietro

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AU - Galizia, Michele

AU - Freeman, Benny D.

PY - 2018/9/21

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N2 - In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the (NH)/(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H2O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 °C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.

AB - In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the (NH)/(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H2O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 °C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.

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Infrared spectroscopy of polybenzimidazole in the dry and hydrate forms: a combined experimental and computational study

Abstract

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