Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties
All reasonable tautomers of 2-hydroxyquinoxaline (2HQ) are investigated by the DFT B3LYP/6-311G( d ) method. The optimized geometries corresponding to the minimum energy show that the keto form QX2 is the most stable form. The geometry optimization parameters (bond lengths, bond angles) are compared...
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| Veröffentlicht in: | Journal of structural chemistry 2018, Vol.59 (1), p.71-79 |
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| container_title | Journal of structural chemistry |
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| creator | Makhloufi, A. Ghemit, R. Baitiche, M. Merbah, M. |
| description | All reasonable tautomers of 2-hydroxyquinoxaline (2HQ) are investigated by the DFT B3LYP/6-311G(
d
) method. The optimized geometries corresponding to the minimum energy show that the keto form QX2 is the most stable form. The geometry optimization parameters (bond lengths, bond angles) are compared to the X-ray values. Calculated FTIR, UV, and NMR spectra of QX2 are compared to the experimental data to achieve a synergetic computational and spectroscopic approach for the structure analysis of 2HQ. The electronic properties, frontier molecular orbitals, and Mulliken atomic charges are calculated. |
| doi_str_mv | 10.1134/S0022476618010110 |
| format | Article |
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d
) method. The optimized geometries corresponding to the minimum energy show that the keto form QX2 is the most stable form. The geometry optimization parameters (bond lengths, bond angles) are compared to the X-ray values. Calculated FTIR, UV, and NMR spectra of QX2 are compared to the experimental data to achieve a synergetic computational and spectroscopic approach for the structure analysis of 2HQ. The electronic properties, frontier molecular orbitals, and Mulliken atomic charges are calculated.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476618010110</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Angles (geometry) ; Atomic ; Atomic structure ; Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Inorganic Chemistry ; Mathematical analysis ; Molecular ; Molecular orbitals ; NMR ; Nuclear magnetic resonance ; Optical and Plasma Physics ; Physical Chemistry ; Solid State Physics ; Structural analysis ; Tautomers</subject><ispartof>Journal of structural chemistry, 2018, Vol.59 (1), p.71-79</ispartof><rights>Pleiades Publishing, Ltd. 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-9af8cf4a8cb953aaaf0c5ad360a0c0ca52a7bb186282da53069a0e41291ff88b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0022476618010110$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476618010110$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Makhloufi, A.</creatorcontrib><creatorcontrib>Ghemit, R.</creatorcontrib><creatorcontrib>Baitiche, M.</creatorcontrib><creatorcontrib>Merbah, M.</creatorcontrib><title>Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>All reasonable tautomers of 2-hydroxyquinoxaline (2HQ) are investigated by the DFT B3LYP/6-311G(
d
) method. The optimized geometries corresponding to the minimum energy show that the keto form QX2 is the most stable form. The geometry optimization parameters (bond lengths, bond angles) are compared to the X-ray values. Calculated FTIR, UV, and NMR spectra of QX2 are compared to the experimental data to achieve a synergetic computational and spectroscopic approach for the structure analysis of 2HQ. The electronic properties, frontier molecular orbitals, and Mulliken atomic charges are calculated.</description><subject>Angles (geometry)</subject><subject>Atomic</subject><subject>Atomic structure</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Inorganic Chemistry</subject><subject>Mathematical analysis</subject><subject>Molecular</subject><subject>Molecular orbitals</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Solid State Physics</subject><subject>Structural analysis</subject><subject>Tautomers</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kU1PwzAMhiMEEuPjB3CrxLngpF8ptwkNhoQE0sa5ctOUZeqSLUnRyl_iT5IxEAfEyZb9Pq8tm5ALCleUJun1DICxtMhzyoECpXBARjQrkpgXRXlIRrt2vOsfkxPnlgBQ8jIfkY_5QhorvRLYRaibaLJdS6tWUvtQeNBv0nn1il4ZHZk28gsZsXg6NNZsh02vtNlip7SMZt72wvdW3oS0b4Yf8Rx7b1bB8X3vMQlQp2qr-lU0G5yXq6-pY43d4JT7wSadFN4arUT0bE3YyCvpzshRi52T59_xlLzcTea30_jx6f7hdvwYC5ZzH5fYctGmyEVdZgkitiAybJIcEAQIzBgWdU15zjhrMEsgLxFkSllJ25bzOjkll3vftTWbPhygWprehg1dxYCmGc2yhAYV3auENc5Z2VbrcDe0Q0Wh2v2k-vOTwLA944JWv0r76_w_9AmrBJKy</recordid><startdate>2018</startdate><enddate>2018</enddate><creator>Makhloufi, A.</creator><creator>Ghemit, R.</creator><creator>Baitiche, M.</creator><creator>Merbah, M.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2018</creationdate><title>Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties</title><author>Makhloufi, A. ; Ghemit, R. ; Baitiche, M. ; Merbah, M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-9af8cf4a8cb953aaaf0c5ad360a0c0ca52a7bb186282da53069a0e41291ff88b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Angles (geometry)</topic><topic>Atomic</topic><topic>Atomic structure</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Inorganic Chemistry</topic><topic>Mathematical analysis</topic><topic>Molecular</topic><topic>Molecular orbitals</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Solid State Physics</topic><topic>Structural analysis</topic><topic>Tautomers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Makhloufi, A.</creatorcontrib><creatorcontrib>Ghemit, R.</creatorcontrib><creatorcontrib>Baitiche, M.</creatorcontrib><creatorcontrib>Merbah, M.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Makhloufi, A.</au><au>Ghemit, R.</au><au>Baitiche, M.</au><au>Merbah, M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2018</date><risdate>2018</risdate><volume>59</volume><issue>1</issue><spage>71</spage><epage>79</epage><pages>71-79</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>All reasonable tautomers of 2-hydroxyquinoxaline (2HQ) are investigated by the DFT B3LYP/6-311G(
d
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| subjects | Angles (geometry) Atomic Atomic structure Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Inorganic Chemistry Mathematical analysis Molecular Molecular orbitals NMR Nuclear magnetic resonance Optical and Plasma Physics Physical Chemistry Solid State Physics Structural analysis Tautomers |
| title | Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties |
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