Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH3OH)

Rubén D. Parra; Makoto Furukawa; Bing Gong; X. C. Zeng

doi:10.1063/1.1400141

Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH₃OH)

Rubén D. Parra
, Makoto Furukawa
, Bing Gong
, X. C. Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

48 Citations (Scopus)

Abstract

Intermolecular three-center H-bond interactions of the type A₁HA₂ were studied using ab initio molecular orbital and density functional theory. The diacetamide-X dimers (X=HCN, CH₃OH) were used as model systems. The trans-trans conformer of diacetamide was chosen as a suitable model for a system having two proton acceptor atoms held in the proper arrangement to form a three-center H bond. Results of the study support the notion that intermolecular three-center H-bond formation is a process that gives rise to negative cooperative effects.

Original language	English
Pages (from-to)	6030-6035
Journal	Journal of Chemical Physics
Volume	115
Issue number	13
DOIs	https://doi.org/10.1063/1.1400141
Publication status	Published - 1 Oct 2001
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH3OH)",

abstract = "Intermolecular three-center H-bond interactions of the type A1HA2 were studied using ab initio molecular orbital and density functional theory. The diacetamide-X dimers (X=HCN, CH3OH) were used as model systems. The trans-trans conformer of diacetamide was chosen as a suitable model for a system having two proton acceptor atoms held in the proper arrangement to form a three-center H bond. Results of the study support the notion that intermolecular three-center H-bond formation is a process that gives rise to negative cooperative effects.",

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AU - Parra, Rubén D.

AU - Furukawa, Makoto

AU - Gong, Bing

AU - Zeng, X. C.

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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N2 - Intermolecular three-center H-bond interactions of the type A1HA2 were studied using ab initio molecular orbital and density functional theory. The diacetamide-X dimers (X=HCN, CH3OH) were used as model systems. The trans-trans conformer of diacetamide was chosen as a suitable model for a system having two proton acceptor atoms held in the proper arrangement to form a three-center H bond. Results of the study support the notion that intermolecular three-center H-bond formation is a process that gives rise to negative cooperative effects.

AB - Intermolecular three-center H-bond interactions of the type A1HA2 were studied using ab initio molecular orbital and density functional theory. The diacetamide-X dimers (X=HCN, CH3OH) were used as model systems. The trans-trans conformer of diacetamide was chosen as a suitable model for a system having two proton acceptor atoms held in the proper arrangement to form a three-center H bond. Results of the study support the notion that intermolecular three-center H-bond formation is a process that gives rise to negative cooperative effects.

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