Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated unde...
Gespeichert in:
| Veröffentlicht in: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005, Vol.61 (1), p.261-267 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 267 |
|---|---|
| container_issue | 1 |
| container_start_page | 261 |
| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
| container_volume | 61 |
| creator | Kumar, V.Krishna Keresztury, Gabor Sundius, Tom Xavier, R.John |
| description | This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C
2 symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities. |
| doi_str_mv | 10.1016/j.saa.2004.03.039 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_67274429</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S1386142504002021</els_id><sourcerecordid>67274429</sourcerecordid><originalsourceid>FETCH-LOGICAL-c281t-3a794648dbea56f3ae9742af4e717564ffc1723ce2c3adcc12c926b24401ade33</originalsourceid><addsrcrecordid>eNp9kE1LAzEQhnNQbK3-AC-yJ0_dNV_7hScRbYWCFz2H2WS2pOxuarIt1F9vSgvehIG5PO_LzEPIHaMZo6x43GQBIOOUyoyKOPUFmTJRFSmTPJ-Q6xA2lFJWcXpFJizP80LKakoWy4Pxbo1D0rjB2GGdwGCS3nWodx34ZG8bD6N1Q0hcm4h5nhoLvR1cyuZ8LtPRW_iJ9A25bKELeHveM_L19vr5skxXH4v3l-dVqnnFxlRAWctCVqZByItWANal5NBKLFkZT2pbzUouNHItwGjNuK550XApKQODQszIw6l36933DsOoehs0dh0M6HZBFSUvpeR1BNkJ1N6F4LFVW2978AfFqDoaUxsVjamjMUVFnGPm_ly-a3o0f4mzrgg8nQCML-4tehW0xUGjsR71qIyz_9T_Asg6fKo</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>67274429</pqid></control><display><type>article</type><title>Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole</title><source>MEDLINE</source><source>Elsevier ScienceDirect Journals</source><creator>Kumar, V.Krishna ; Keresztury, Gabor ; Sundius, Tom ; Xavier, R.John</creator><creatorcontrib>Kumar, V.Krishna ; Keresztury, Gabor ; Sundius, Tom ; Xavier, R.John</creatorcontrib><description>This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C
2 symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.</description><identifier>ISSN: 1386-1425</identifier><identifier>DOI: 10.1016/j.saa.2004.03.039</identifier><identifier>PMID: 15556448</identifier><language>eng</language><publisher>England: Elsevier B.V</publisher><subject>3,5-Diamino-1,2,4-triazole ; Density functional theory ; Hydrogen Bonding ; Molecular Structure ; Spectrophotometry, Infrared ; Spectrum Analysis, Raman ; Triazoles - chemistry ; Vibration ; Vibrational spectra</subject><ispartof>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005, Vol.61 (1), p.261-267</ispartof><rights>2004 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c281t-3a794648dbea56f3ae9742af4e717564ffc1723ce2c3adcc12c926b24401ade33</citedby><cites>FETCH-LOGICAL-c281t-3a794648dbea56f3ae9742af4e717564ffc1723ce2c3adcc12c926b24401ade33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S1386142504002021$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,4010,27902,27903,27904,65309</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15556448$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kumar, V.Krishna</creatorcontrib><creatorcontrib>Keresztury, Gabor</creatorcontrib><creatorcontrib>Sundius, Tom</creatorcontrib><creatorcontrib>Xavier, R.John</creatorcontrib><title>Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole</title><title>Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy</title><addtitle>Spectrochim Acta A Mol Biomol Spectrosc</addtitle><description>This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C
2 symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.</description><subject>3,5-Diamino-1,2,4-triazole</subject><subject>Density functional theory</subject><subject>Hydrogen Bonding</subject><subject>Molecular Structure</subject><subject>Spectrophotometry, Infrared</subject><subject>Spectrum Analysis, Raman</subject><subject>Triazoles - chemistry</subject><subject>Vibration</subject><subject>Vibrational spectra</subject><issn>1386-1425</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kE1LAzEQhnNQbK3-AC-yJ0_dNV_7hScRbYWCFz2H2WS2pOxuarIt1F9vSgvehIG5PO_LzEPIHaMZo6x43GQBIOOUyoyKOPUFmTJRFSmTPJ-Q6xA2lFJWcXpFJizP80LKakoWy4Pxbo1D0rjB2GGdwGCS3nWodx34ZG8bD6N1Q0hcm4h5nhoLvR1cyuZ8LtPRW_iJ9A25bKELeHveM_L19vr5skxXH4v3l-dVqnnFxlRAWctCVqZByItWANal5NBKLFkZT2pbzUouNHItwGjNuK550XApKQODQszIw6l36933DsOoehs0dh0M6HZBFSUvpeR1BNkJ1N6F4LFVW2978AfFqDoaUxsVjamjMUVFnGPm_ly-a3o0f4mzrgg8nQCML-4tehW0xUGjsR71qIyz_9T_Asg6fKo</recordid><startdate>2005</startdate><enddate>2005</enddate><creator>Kumar, V.Krishna</creator><creator>Keresztury, Gabor</creator><creator>Sundius, Tom</creator><creator>Xavier, R.John</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>Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole</title><author>Kumar, V.Krishna ; Keresztury, Gabor ; Sundius, Tom ; Xavier, R.John</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c281t-3a794648dbea56f3ae9742af4e717564ffc1723ce2c3adcc12c926b24401ade33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>3,5-Diamino-1,2,4-triazole</topic><topic>Density functional theory</topic><topic>Hydrogen Bonding</topic><topic>Molecular Structure</topic><topic>Spectrophotometry, Infrared</topic><topic>Spectrum Analysis, Raman</topic><topic>Triazoles - chemistry</topic><topic>Vibration</topic><topic>Vibrational spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kumar, V.Krishna</creatorcontrib><creatorcontrib>Keresztury, Gabor</creatorcontrib><creatorcontrib>Sundius, Tom</creatorcontrib><creatorcontrib>Xavier, R.John</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>Kumar, V.Krishna</au><au>Keresztury, Gabor</au><au>Sundius, Tom</au><au>Xavier, R.John</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole</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>261</spage><epage>267</epage><pages>261-267</pages><issn>1386-1425</issn><abstract>This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C
2 symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.</abstract><cop>England</cop><pub>Elsevier B.V</pub><pmid>15556448</pmid><doi>10.1016/j.saa.2004.03.039</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1386-1425 |
| ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005, Vol.61 (1), p.261-267 |
| issn | 1386-1425 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_67274429 |
| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | 3,5-Diamino-1,2,4-triazole Density functional theory Hydrogen Bonding Molecular Structure Spectrophotometry, Infrared Spectrum Analysis, Raman Triazoles - chemistry Vibration Vibrational spectra |
| title | Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-27T19%3A20%3A13IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Hydrogen%20bonding%20and%20molecular%20vibrations%20of%203,5-diamino-1,2,4-triazole&rft.jtitle=Spectrochimica%20acta.%20Part%20A,%20Molecular%20and%20biomolecular%20spectroscopy&rft.au=Kumar,%20V.Krishna&rft.date=2005&rft.volume=61&rft.issue=1&rft.spage=261&rft.epage=267&rft.pages=261-267&rft.issn=1386-1425&rft_id=info:doi/10.1016/j.saa.2004.03.039&rft_dat=%3Cproquest_cross%3E67274429%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=67274429&rft_id=info:pmid/15556448&rft_els_id=S1386142504002021&rfr_iscdi=true |