Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations
Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3...
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| Veröffentlicht in: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005, Vol.61 (1), p.337-345 |
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| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
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| creator | Versiani Cabral, Otávio Téllez S, Claudio A. Giannerini, Tiago Felcman, Judith |
| description | Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H
2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N–H stretching follow the Bellamy–Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed. |
| doi_str_mv | 10.1016/j.saa.2004.02.037 |
| format | Article |
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2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N–H stretching follow the Bellamy–Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed.</description><identifier>ISSN: 1386-1425</identifier><identifier>DOI: 10.1016/j.saa.2004.02.037</identifier><identifier>PMID: 15556458</identifier><language>eng</language><publisher>England: Elsevier B.V</publisher><subject>Aspartate hydroxo-aqua nickel (II) complex ; DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum ; FT-infrared spectrum ; Hydrogen - chemistry ; Molecular Structure ; Nickel - chemistry ; Nitrogen - chemistry ; Oxygen - chemistry ; Spectroscopy, Fourier Transform Infrared ; Spectrum Analysis, Raman ; Vibration</subject><ispartof>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005, Vol.61 (1), p.337-345</ispartof><rights>2004 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c415t-22b8a8b6e85607886333be35783525000b2aba8c2a43884387128572ae0e9e833</citedby><cites>FETCH-LOGICAL-c415t-22b8a8b6e85607886333be35783525000b2aba8c2a43884387128572ae0e9e833</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.saa.2004.02.037$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,4024,27923,27924,27925,45995</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15556458$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Versiani Cabral, Otávio</creatorcontrib><creatorcontrib>Téllez S, Claudio A.</creatorcontrib><creatorcontrib>Giannerini, Tiago</creatorcontrib><creatorcontrib>Felcman, Judith</creatorcontrib><title>Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations</title><title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</title><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><description>Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H
2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N–H stretching follow the Bellamy–Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed.</description><subject>Aspartate hydroxo-aqua nickel (II) complex</subject><subject>DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum</subject><subject>FT-infrared spectrum</subject><subject>Hydrogen - chemistry</subject><subject>Molecular Structure</subject><subject>Nickel - chemistry</subject><subject>Nitrogen - chemistry</subject><subject>Oxygen - chemistry</subject><subject>Spectroscopy, Fourier Transform Infrared</subject><subject>Spectrum Analysis, Raman</subject><subject>Vibration</subject><issn>1386-1425</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kU1v1DAQhn0A0VL4AVyQTwgOTv0RO0acoLBlpZXgUA6crIkzEV6SOLWTqv0n_Fzc3ZW4cRjNh955pZmHkFeCV4ILc7mvMkAlOa8rLiuumifkXChrmKilPiPPc95zzoWV_Bk5E1prU2t7Tv5s4poCJrYkmHIf00jD1CdI2NE8o1_SOtLYU8gzpAUWpL8euhTvI4PbFegU_G8c6Nvt9h31cZwHvKcwdfTz5oZ9Uruf3y8Vk-L6MDNMiVLmYumXNcFwmN6FNsES4lR6D4Nfh0OXX5CnPQwZX57yBfmx-XJz9ZXtvl1vrz7umK-FXpiUrQXbGrTa8MZao5RqUenGKi11ubiV0IL1EmplbYlGSKsbCcjxPVqlLsibo--c4u2KeXFjyB6HASaMa3amkUbaui5CcRT6FHNO2Ls5hRHSgxPcPSJwe1cQuEcEjktXEJSd1yfztR2x-7dx-n8RfDgKsJx4Vzi47ANOHruQyvNdF8N_7P8CEvyXyA</recordid><startdate>2005</startdate><enddate>2005</enddate><creator>Versiani Cabral, Otávio</creator><creator>Téllez S, Claudio A.</creator><creator>Giannerini, Tiago</creator><creator>Felcman, Judith</creator><general>Elsevier B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>2005</creationdate><title>Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations</title><author>Versiani Cabral, Otávio ; Téllez S, Claudio A. ; Giannerini, Tiago ; Felcman, Judith</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c415t-22b8a8b6e85607886333be35783525000b2aba8c2a43884387128572ae0e9e833</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Aspartate hydroxo-aqua nickel (II) complex</topic><topic>DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum</topic><topic>FT-infrared spectrum</topic><topic>Hydrogen - chemistry</topic><topic>Molecular Structure</topic><topic>Nickel - chemistry</topic><topic>Nitrogen - chemistry</topic><topic>Oxygen - chemistry</topic><topic>Spectroscopy, Fourier Transform Infrared</topic><topic>Spectrum Analysis, Raman</topic><topic>Vibration</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Versiani Cabral, Otávio</creatorcontrib><creatorcontrib>Téllez S, Claudio A.</creatorcontrib><creatorcontrib>Giannerini, Tiago</creatorcontrib><creatorcontrib>Felcman, Judith</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Versiani Cabral, Otávio</au><au>Téllez S, Claudio A.</au><au>Giannerini, Tiago</au><au>Felcman, Judith</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations</atitle><jtitle>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</jtitle><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><date>2005</date><risdate>2005</risdate><volume>61</volume><issue>1</issue><spage>337</spage><epage>345</epage><pages>337-345</pages><issn>1386-1425</issn><abstract>Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H
2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N–H stretching follow the Bellamy–Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed.</abstract><cop>England</cop><pub>Elsevier B.V</pub><pmid>15556458</pmid><doi>10.1016/j.saa.2004.02.037</doi><tpages>9</tpages></addata></record> |
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| subjects | Aspartate hydroxo-aqua nickel (II) complex DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum FT-infrared spectrum Hydrogen - chemistry Molecular Structure Nickel - chemistry Nitrogen - chemistry Oxygen - chemistry Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Vibration |
| title | Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations |
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