Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study
Identifieur interne : 001669 ( Istex/Corpus ); précédent : 001668; suivant : 001670Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study
Auteurs : Nathália B. De Lima ; Victor H. Rusu ; Mozart N. RamosSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2011-06.
English descriptors
Abstract
B3LYP/6‐31++G(d,p) theoretical calculations were performed to obtain the binding energies and molecular properties of the 1:1 and 1:2 hydrogen complexes involving a phthalimide as a proton acceptor and hydrogen fluoride. The calculations revealed the existence of two and three stable structures for the 1:1 and 1:2 complexes, respectively. A good linear correlation was found between the binding energies and the H‐bond lengths of these complexes. The binding energies were corrected using both the BSSE and ZPE corrections. The vibrational changes that take place in the HF acid after complexation with phthalimide followed the usual behavior: the HF stretching frequency was shifted downward whereas its IR intensity was considerably heightened. Furthermore, the two HF bending modes, which are pure rotations of the isolated HF molecule, showed an appreciable infrared‐active intensity upon H‐bond formation. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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DOI: 10.1002/qua.22648
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ISTEX:A684EFE3068FA94CB45EF7C283CC1BE3361E9E56Le document en format XML
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De Lima</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</mods:affiliation></affiliation></author><author><name sortKey="Rusu, Victor H" sort="Rusu, Victor H" uniqKey="Rusu V" first="Victor H." last="Rusu">Victor H. Rusu</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</mods:affiliation></affiliation></author><author><name sortKey="Ramos, Mozart N" sort="Ramos, Mozart N" uniqKey="Ramos M" first="Mozart N." last="Ramos">Mozart N. Ramos</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">International Journal of Quantum Chemistry</title><title level="j" type="abbrev">Int. J. Quantum Chem.</title><idno type="ISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2011-06">2011-06</date><biblScope unit="volume">111</biblScope><biblScope unit="issue">7‐8</biblScope><biblScope unit="page" from="1387">1387</biblScope><biblScope unit="page" to="1394">1394</biblScope></imprint><idno type="ISSN">0020-7608</idno></series><idno type="istex">A684EFE3068FA94CB45EF7C283CC1BE3361E9E56</idno><idno type="DOI">10.1002/qua.22648</idno><idno type="ArticleID">QUA22648</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>B3LYP density functional</term><term>binding energies</term><term>hydrogen bond</term><term>hydrogen fluoride</term><term>phthalimide</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">B3LYP/6‐31++G(d,p) theoretical calculations were performed to obtain the binding energies and molecular properties of the 1:1 and 1:2 hydrogen complexes involving a phthalimide as a proton acceptor and hydrogen fluoride. The calculations revealed the existence of two and three stable structures for the 1:1 and 1:2 complexes, respectively. A good linear correlation was found between the binding energies and the H‐bond lengths of these complexes. The binding energies were corrected using both the BSSE and ZPE corrections. The vibrational changes that take place in the HF acid after complexation with phthalimide followed the usual behavior: the HF stretching frequency was shifted downward whereas its IR intensity was considerably heightened. Furthermore, the two HF bending modes, which are pure rotations of the isolated HF molecule, showed an appreciable infrared‐active intensity upon H‐bond formation. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>NatháLia B. de Lima</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</json:string></affiliations></json:item><json:item><name>Victor H. Rusu</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brasil</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>hydrogen bond</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>B3LYP density functional</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>phthalimide</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>binding energies</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>hydrogen fluoride</value></json:item></subject><language><json:string>eng</json:string></language><abstract>B3LYP/6‐31++G(d,p) theoretical calculations were performed to obtain the binding energies and molecular properties of the 1:1 and 1:2 hydrogen complexes involving a phthalimide as a proton acceptor and hydrogen fluoride. The calculations revealed the existence of two and three stable structures for the 1:1 and 1:2 complexes, respectively. A good linear correlation was found between the binding energies and the H‐bond lengths of these complexes. The binding energies were corrected using both the BSSE and ZPE corrections. The vibrational changes that take place in the HF acid after complexation with phthalimide followed the usual behavior: the HF stretching frequency was shifted downward whereas its IR intensity was considerably heightened. Furthermore, the two HF bending modes, which are pure rotations of the isolated HF molecule, showed an appreciable infrared‐active intensity upon H‐bond formation. © 2011 Wiley Periodicals, Inc. 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The calculations revealed the existence of two and three stable structures for the 1:1 and 1:2 complexes, respectively. A good linear correlation was found between the binding energies and the H‐bond lengths of these complexes. The binding energies were corrected using both the BSSE and ZPE corrections. The vibrational changes that take place in the HF acid after complexation with phthalimide followed the usual behavior: the HF stretching frequency was shifted downward whereas its IR intensity was considerably heightened. Furthermore, the two HF bending modes, which are pure rotations of the isolated HF molecule, showed an appreciable infrared‐active intensity upon H‐bond formation. © 2011 Wiley Periodicals, Inc. 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The calculations revealed the existence of two and three stable structures for the 1:1 and 1:2 complexes, respectively. A good linear correlation was found between the binding energies and the H‐bond lengths of these complexes. The binding energies were corrected using both the BSSE and ZPE corrections. The vibrational changes that take place in the HF acid after complexation with phthalimide followed the usual behavior: the HF stretching frequency was shifted downward whereas its IR intensity was considerably heightened. Furthermore, the two HF bending modes, which are pure rotations of the isolated HF molecule, showed an appreciable infrared‐active intensity upon H‐bond formation. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011</abstract><note type="funding">PIBIC/CNPq/UFPE undergraduate fellowship</note><subject lang="en"><genre>Keywords</genre><topic>hydrogen bond</topic><topic>B3LYP density functional</topic><topic>phthalimide</topic><topic>binding energies</topic><topic>hydrogen fluoride</topic></subject><relatedItem type="host"><titleInfo><title>International Journal of Quantum Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>Int. J. 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