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Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes
Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear com...
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| Published in: | Applied organometallic chemistry 2022-10, Vol.36 (10), p.n/a |
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| container_title | Applied organometallic chemistry |
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| creator | El‐Attar, Mohamed S. Ahmed, Fatma M. Sadeek, Sadeek A. Mohamed, Soha F. Zordok, Wael A. El‐Shwiniy, Walaa H. |
| description | Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear complexes. The isolated solid complexes were characterized with physicochemical, spectroscopic techniques (FT‐IR, UV–Vis and 1H NMR), mass spectrometry, and thermogravimetric analyses. The infrared data indicated that Gat‐o‐phdn acting as tetradentate ligand chelated to the metal ions through the carboxylate oxygen and the nitrogen of azomethine group. The metal ions complete the coordination number with water molecules. The mechanism of the thermal decomposition was detected, and the kinetic parameters of the dissociation steps were evaluated using Coats–Redfern (CR) and Horowitz–Metzger (HM) methods. Bond lengths, bond angles, total energy, heat of formation, dipole moment, and the lowest energy model structures have been determined using density functional theory (DFT) calculations. The synthesized ligand and its complexes were screened for antimicrobial activities against two Gram‐positive bacteria, two Gram‐negative bacteria, and two fungi. The Cu (II) complex was very highly significant against Staphylococcus aureus compared with free Gat‐o‐phdn and references standard control. Also, it showed the highest antibacterial effects compared with all complexes.
Metal complexes derived from the interaction of Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III) and U (VI) with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis [azaneylylidene])bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid were synthesized and characterized.
The results of density functional theory (DFT) calculations show that complex (4) with smaller ΔE value is 0.002 eV (more reactive) and 0.051 eV (less reactive) for complex (8).
The Cu (II) complex (4) recorded highly significant efficiency compared with the other complexes. |
| doi_str_mv | 10.1002/aoc.6826 |
| format | article |
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Metal complexes derived from the interaction of Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III) and U (VI) with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis [azaneylylidene])bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid were synthesized and characterized.
The results of density functional theory (DFT) calculations show that complex (4) with smaller ΔE value is 0.002 eV (more reactive) and 0.051 eV (less reactive) for complex (8).
The Cu (II) complex (4) recorded highly significant efficiency compared with the other complexes.</description><identifier>ISSN: 0268-2605</identifier><identifier>EISSN: 1099-0739</identifier><identifier>DOI: 10.1002/aoc.6826</identifier><language>eng</language><publisher>Chichester: Wiley Subscription Services, Inc</publisher><subject>antibacterial investigation ; Antiinfectives and antibacterials ; Bacteria ; Base metal ; biological ligand ; Carboxylic acids ; Chemistry ; Coordination compounds ; Coordination numbers ; Copper ; Density functional theory ; Dipole moments ; Heat of formation ; Imines ; Infrared analysis ; Iron ; Ligands ; Mass spectrometry ; metal complexes ; Metal ions ; Metals ; NMR ; Nuclear magnetic resonance ; Organic compounds ; spectroscopy ; thermal analyses ; Thermal decomposition ; Thermogravimetric analysis ; Zirconium</subject><ispartof>Applied organometallic chemistry, 2022-10, Vol.36 (10), p.n/a</ispartof><rights>2022 John Wiley & Sons Ltd.</rights><rights>2022 John Wiley & Sons, Ltd.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0003-1717-1028 ; 0000-0001-9069-6459 ; 0000-0002-7577-8090 ; 0000-0001-8593-3958 ; 0000-0001-7175-3163 ; 0000-0002-2168-809X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Faoc.6826$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Faoc.6826$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>315,786,790,27957,27958,50923,51032</link.rule.ids></links><search><creatorcontrib>El‐Attar, Mohamed S.</creatorcontrib><creatorcontrib>Ahmed, Fatma M.</creatorcontrib><creatorcontrib>Sadeek, Sadeek A.</creatorcontrib><creatorcontrib>Mohamed, Soha F.</creatorcontrib><creatorcontrib>Zordok, Wael A.</creatorcontrib><creatorcontrib>El‐Shwiniy, Walaa H.</creatorcontrib><title>Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes</title><title>Applied organometallic chemistry</title><description>Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear complexes. The isolated solid complexes were characterized with physicochemical, spectroscopic techniques (FT‐IR, UV–Vis and 1H NMR), mass spectrometry, and thermogravimetric analyses. The infrared data indicated that Gat‐o‐phdn acting as tetradentate ligand chelated to the metal ions through the carboxylate oxygen and the nitrogen of azomethine group. The metal ions complete the coordination number with water molecules. The mechanism of the thermal decomposition was detected, and the kinetic parameters of the dissociation steps were evaluated using Coats–Redfern (CR) and Horowitz–Metzger (HM) methods. Bond lengths, bond angles, total energy, heat of formation, dipole moment, and the lowest energy model structures have been determined using density functional theory (DFT) calculations. The synthesized ligand and its complexes were screened for antimicrobial activities against two Gram‐positive bacteria, two Gram‐negative bacteria, and two fungi. The Cu (II) complex was very highly significant against Staphylococcus aureus compared with free Gat‐o‐phdn and references standard control. Also, it showed the highest antibacterial effects compared with all complexes.
Metal complexes derived from the interaction of Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III) and U (VI) with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis [azaneylylidene])bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid were synthesized and characterized.
The results of density functional theory (DFT) calculations show that complex (4) with smaller ΔE value is 0.002 eV (more reactive) and 0.051 eV (less reactive) for complex (8).
The Cu (II) complex (4) recorded highly significant efficiency compared with the other complexes.</description><subject>antibacterial investigation</subject><subject>Antiinfectives and antibacterials</subject><subject>Bacteria</subject><subject>Base metal</subject><subject>biological ligand</subject><subject>Carboxylic acids</subject><subject>Chemistry</subject><subject>Coordination compounds</subject><subject>Coordination numbers</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Dipole moments</subject><subject>Heat of formation</subject><subject>Imines</subject><subject>Infrared analysis</subject><subject>Iron</subject><subject>Ligands</subject><subject>Mass spectrometry</subject><subject>metal complexes</subject><subject>Metal ions</subject><subject>Metals</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Organic compounds</subject><subject>spectroscopy</subject><subject>thermal analyses</subject><subject>Thermal decomposition</subject><subject>Thermogravimetric analysis</subject><subject>Zirconium</subject><issn>0268-2605</issn><issn>1099-0739</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNotkEtLAzEUhYMoWKvgTwi47dQ8ZjKTZalWhWIX1nW4zdzQlHmZSdX6651aF4ez-e498BFyy9mUMybuobVTVQh1RkacaZ2wXOpzMmJCFYlQLLskV32_Y4xpxdMRqedbCGAjBv8D0bfNhD4s1hMKTTkk-trb0G48VBQ_odr_IbR1tG9rpA1-0VexEjRiDFBiEyEifbNb7xzdQI-0xjic2rbuKvzG_ppcOKh6vPnvMXlfPK7nz8ly9fQyny2TTgiuEmuFLbICHChuS-syh9o6AaUtrM5SyRxyZcsNYJpJIXXqssLlwNGmTmqXyjG5O_3tQvuxxz6aXbsPzTBpRM55LgulxUAlJ-rLV3gwXfA1hIPhzBxNmsGkOZo0s9X82PIX3Hxpig</recordid><startdate>202210</startdate><enddate>202210</enddate><creator>El‐Attar, Mohamed S.</creator><creator>Ahmed, Fatma M.</creator><creator>Sadeek, Sadeek A.</creator><creator>Mohamed, Soha F.</creator><creator>Zordok, Wael A.</creator><creator>El‐Shwiniy, Walaa H.</creator><general>Wiley Subscription Services, Inc</general><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0003-1717-1028</orcidid><orcidid>https://orcid.org/0000-0001-9069-6459</orcidid><orcidid>https://orcid.org/0000-0002-7577-8090</orcidid><orcidid>https://orcid.org/0000-0001-8593-3958</orcidid><orcidid>https://orcid.org/0000-0001-7175-3163</orcidid><orcidid>https://orcid.org/0000-0002-2168-809X</orcidid></search><sort><creationdate>202210</creationdate><title>Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes</title><author>El‐Attar, Mohamed S. ; Ahmed, Fatma M. ; Sadeek, Sadeek A. ; Mohamed, Soha F. ; Zordok, Wael A. ; El‐Shwiniy, Walaa H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p2216-cc2c858afa61cdcf5fe9cf2adc8c95430fe16cdbae4532394f58f7a1ec4f39f43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>antibacterial investigation</topic><topic>Antiinfectives and antibacterials</topic><topic>Bacteria</topic><topic>Base metal</topic><topic>biological ligand</topic><topic>Carboxylic acids</topic><topic>Chemistry</topic><topic>Coordination compounds</topic><topic>Coordination numbers</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Dipole moments</topic><topic>Heat of formation</topic><topic>Imines</topic><topic>Infrared analysis</topic><topic>Iron</topic><topic>Ligands</topic><topic>Mass spectrometry</topic><topic>metal complexes</topic><topic>Metal ions</topic><topic>Metals</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Organic compounds</topic><topic>spectroscopy</topic><topic>thermal analyses</topic><topic>Thermal decomposition</topic><topic>Thermogravimetric analysis</topic><topic>Zirconium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>El‐Attar, Mohamed S.</creatorcontrib><creatorcontrib>Ahmed, Fatma M.</creatorcontrib><creatorcontrib>Sadeek, Sadeek A.</creatorcontrib><creatorcontrib>Mohamed, Soha F.</creatorcontrib><creatorcontrib>Zordok, Wael A.</creatorcontrib><creatorcontrib>El‐Shwiniy, Walaa H.</creatorcontrib><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Applied organometallic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>El‐Attar, Mohamed S.</au><au>Ahmed, Fatma M.</au><au>Sadeek, Sadeek A.</au><au>Mohamed, Soha F.</au><au>Zordok, Wael A.</au><au>El‐Shwiniy, Walaa H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes</atitle><jtitle>Applied organometallic chemistry</jtitle><date>2022-10</date><risdate>2022</risdate><volume>36</volume><issue>10</issue><epage>n/a</epage><issn>0268-2605</issn><eissn>1099-0739</eissn><abstract>Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear complexes. The isolated solid complexes were characterized with physicochemical, spectroscopic techniques (FT‐IR, UV–Vis and 1H NMR), mass spectrometry, and thermogravimetric analyses. The infrared data indicated that Gat‐o‐phdn acting as tetradentate ligand chelated to the metal ions through the carboxylate oxygen and the nitrogen of azomethine group. The metal ions complete the coordination number with water molecules. The mechanism of the thermal decomposition was detected, and the kinetic parameters of the dissociation steps were evaluated using Coats–Redfern (CR) and Horowitz–Metzger (HM) methods. Bond lengths, bond angles, total energy, heat of formation, dipole moment, and the lowest energy model structures have been determined using density functional theory (DFT) calculations. The synthesized ligand and its complexes were screened for antimicrobial activities against two Gram‐positive bacteria, two Gram‐negative bacteria, and two fungi. The Cu (II) complex was very highly significant against Staphylococcus aureus compared with free Gat‐o‐phdn and references standard control. Also, it showed the highest antibacterial effects compared with all complexes.
Metal complexes derived from the interaction of Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III) and U (VI) with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis [azaneylylidene])bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid were synthesized and characterized.
The results of density functional theory (DFT) calculations show that complex (4) with smaller ΔE value is 0.002 eV (more reactive) and 0.051 eV (less reactive) for complex (8).
The Cu (II) complex (4) recorded highly significant efficiency compared with the other complexes.</abstract><cop>Chichester</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/aoc.6826</doi><tpages>21</tpages><orcidid>https://orcid.org/0000-0003-1717-1028</orcidid><orcidid>https://orcid.org/0000-0001-9069-6459</orcidid><orcidid>https://orcid.org/0000-0002-7577-8090</orcidid><orcidid>https://orcid.org/0000-0001-8593-3958</orcidid><orcidid>https://orcid.org/0000-0001-7175-3163</orcidid><orcidid>https://orcid.org/0000-0002-2168-809X</orcidid></addata></record> |
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| subjects | antibacterial investigation Antiinfectives and antibacterials Bacteria Base metal biological ligand Carboxylic acids Chemistry Coordination compounds Coordination numbers Copper Density functional theory Dipole moments Heat of formation Imines Infrared analysis Iron Ligands Mass spectrometry metal complexes Metal ions Metals NMR Nuclear magnetic resonance Organic compounds spectroscopy thermal analyses Thermal decomposition Thermogravimetric analysis Zirconium |
| title | Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes |
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