Hydrogen bonding in the benzene-ammonia dimer

High-resolution optical and microwave spectra of the gas-phase benzene-ammonia dimer were obtained, showing that the ammonia molecule resides above the benzene plane and undergoes free, or nearly free, internal rotation. To estimate the binding energy (De) and other global properties of the intermol...

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Veröffentlicht in:Nature (London) 1993-04, Vol.362 (6422), p.735-737
Hauptverfasser: Rodham, David A., Suzuki, Sakae, Suenram, Richard D., Lovas, Frank J., Dasgupta, Siddharth, Goddard, William A., III, Blake, Geoffrey A.
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container_issue 6422
container_start_page 735
container_title Nature (London)
container_volume 362
creator Rodham, David A.
Suzuki, Sakae
Suenram, Richard D.
Lovas, Frank J.
Dasgupta, Siddharth
Goddard, William A., III
Blake, Geoffrey A.
description High-resolution optical and microwave spectra of the gas-phase benzene-ammonia dimer were obtained, showing that the ammonia molecule resides above the benzene plane and undergoes free, or nearly free, internal rotation. To estimate the binding energy (De) and other global properties of the intermolecular potential, theoretical calculations were performed for the benzene-ammonia dimer, using the Gaussian 92 (Fritsch, 1992) program at the MP2/6-31G** level. The predicted De was found to be at the lowest end of the range commonly accepted for hydrogen bonding and considerably below that of C6H6-H2O, consistent with the gas-phase acidities of ammonia and water. The observed geometry greatly resembles the amino-aromatic interaction found naturally in proteins.
doi_str_mv 10.1038/362735a0
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subjects Ammonia
Benzene
Chemistry
Chemistry And Materials (General)
Humanities and Social Sciences
Hydrogen
letter
multidisciplinary
Science
Science (multidisciplinary)
title Hydrogen bonding in the benzene-ammonia dimer
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