The formamidine-formic acid dimer: A theoretical examination of its equilibrium structure and of the double-proton-transfer process

Israel Agranat; Noel V. Riggs; Leo Radom

doi:10.1039/C39910000080

The formamidine-formic acid dimer: A theoretical examination of its equilibrium structure and of the double-proton-transfer process

Israel Agranat^*
, Noel V. Riggs
, Leo Radom

^*Corresponding author for this work

Institute of Chemistry

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

21 Scopus citations

Abstract

Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C₁ symmetry and that double-proton transfer takes place via an ion-pair structure of C_2v symmetry in a stepwise process.

Original language	English
Pages (from-to)	80-81
Number of pages	2
Journal	Chemical Communications
Issue number	2
DOIs	https://doi.org/10.1039/C39910000080
State	Published - 1991

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title = "The formamidine-formic acid dimer: A theoretical examination of its equilibrium structure and of the double-proton-transfer process",

abstract = "Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C1 symmetry and that double-proton transfer takes place via an ion-pair structure of C2v symmetry in a stepwise process.",

author = "Israel Agranat and Riggs, \{Noel V.\} and Leo Radom",

year = "1991",

doi = "10.1039/C39910000080",

language = "אנגלית",

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journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - The formamidine-formic acid dimer

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AU - Agranat, Israel

AU - Riggs, Noel V.

AU - Radom, Leo

PY - 1991

Y1 - 1991

N2 - Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C1 symmetry and that double-proton transfer takes place via an ion-pair structure of C2v symmetry in a stepwise process.

AB - Ab initio molecular-orbital calculations with moderately-sized basis sets and incorporating electron correlation predict that the formamidine-formic acid dimer has a doubly-hydrogen-bonded equilibrium structure of C1 symmetry and that double-proton transfer takes place via an ion-pair structure of C2v symmetry in a stepwise process.

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DO - 10.1039/C39910000080

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AN - SCOPUS:17744386885

SN - 0022-4936

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JO - Chemical Communications

JF - Chemical Communications

IS - 2

ER -

The formamidine-formic acid dimer: A theoretical examination of its equilibrium structure and of the double-proton-transfer process

Abstract

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