Hydrogen Bonding in Molecules with More Than One Proton Acceptor Site: HOF, HNO, H2NF, and H2NOH
Identifieur interne : 001A64 ( Main/Exploration ); précédent : 001A63; suivant : 001A65Hydrogen Bonding in Molecules with More Than One Proton Acceptor Site: HOF, HNO, H2NF, and H2NOH
Auteurs : Nancy J. S. Peters [États-Unis]Source :
- The Journal of Physical Chemistry A [ 1089-5639 ] ; 1998.
Abstract
Ab initio molecular orbital calculations at the MP 2/6-31 + G** and MP 4/6-31 + G** levels were performed to determine the preferential site of hydrogen bond formation in small molecules where more than one such site exists. For HOF, HNO, H2NF, and H2NOH the better hydrogen bond, as measured by bond strength, occurred when the proton acceptance site was the less electronegative atom. Structures and energies for all configuations were determined.
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DOI: 10.1021/jp981522s
Affiliations:
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H<hi rend="subscript">2</hi>NF, and H<hi rend="subscript">2</hi>NOH</title><author><name sortKey="Peters, Nancy J S" sort="Peters, Nancy J S" uniqKey="Peters N" first="Nancy J. S." last="Peters">Nancy J. S. Peters</name><affiliation wicri:level="2"><country xml:lang="fr">États-Unis</country><placeName><region type="state">État de New York</region></placeName><wicri:cityArea>Natural Science Division, Southampton College, Southampton</wicri:cityArea></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">The Journal of Physical Chemistry A</title><title level="j" type="abbrev">J. Phys. Chem. A</title><idno type="ISSN">1089-5639</idno><idno type="eISSN">1520-5215</idno><imprint><publisher>American Chemical Society</publisher><date type="e-published" when="1998-08-06">1998</date><date when="1998-08-27">1998</date><biblScope unit="vol">102</biblScope><biblScope unit="issue">35</biblScope><biblScope unit="page" from="7001">7001</biblScope><biblScope unit="page" to="7005">7005</biblScope></imprint><idno type="ISSN">1089-5639</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1089-5639</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract">Ab initio molecular orbital calculations at the MP 2/6-31 + G** and MP 4/6-31 + G** levels were performed to determine the preferential site of hydrogen bond formation in small molecules where more than one such site exists. For HOF, HNO, H2NF, and H2NOH the better hydrogen bond, as measured by bond strength, occurred when the proton acceptance site was the less electronegative atom. Structures and energies for all configuations were determined.</div></front></TEI><affiliations><list><country><li>États-Unis</li></country><region><li>État de New York</li></region></list><tree><country name="États-Unis"><region name="État de New York"><name sortKey="Peters, Nancy J S" sort="Peters, Nancy J S" uniqKey="Peters N" first="Nancy J. S." last="Peters">Nancy J. S. Peters</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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