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 |
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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. |
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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.</description><identifier>ISSN: 0028-0836</identifier><identifier>EISSN: 1476-4687</identifier><identifier>DOI: 10.1038/362735a0</identifier><identifier>CODEN: NATUAS</identifier><language>eng</language><publisher>Legacy CDMS: Nature Publishing Group UK</publisher><subject>Ammonia ; Benzene ; Chemistry ; Chemistry And Materials (General) ; Humanities and Social Sciences ; Hydrogen ; letter ; multidisciplinary ; Science ; Science (multidisciplinary)</subject><ispartof>Nature (London), 1993-04, Vol.362 (6422), p.735-737</ispartof><rights>Springer Nature Limited 1993</rights><rights>Copyright Macmillan Journals Ltd. 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The observed geometry greatly resembles the amino-aromatic interaction found naturally in proteins.</description><subject>Ammonia</subject><subject>Benzene</subject><subject>Chemistry</subject><subject>Chemistry And Materials (General)</subject><subject>Humanities and Social Sciences</subject><subject>Hydrogen</subject><subject>letter</subject><subject>multidisciplinary</subject><subject>Science</subject><subject>Science 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A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydrogen bonding in the benzene-ammonia dimer</atitle><jtitle>Nature (London)</jtitle><stitle>Nature</stitle><date>1993-04-22</date><risdate>1993</risdate><volume>362</volume><issue>6422</issue><spage>735</spage><epage>737</epage><pages>735-737</pages><issn>0028-0836</issn><eissn>1476-4687</eissn><coden>NATUAS</coden><abstract>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.</abstract><cop>Legacy CDMS</cop><pub>Nature Publishing Group UK</pub><doi>10.1038/362735a0</doi><tpages>3</tpages></addata></record> |
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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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