Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study
The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH 3 COCHCOCH 3 − ]); (SHA = [2-OHC 6 H 4 C(O)NHO − ]) has been synthesized by the reaction of [VO(acac) 2 ] with salicylhydroxamic acid (SH 2 A) in methanol + tetrahydrofuran and characterized by physicochemical and various...
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| Veröffentlicht in: | Proceedings of the National Academy of Sciences, India, Section A, physical sciences India, Section A, physical sciences, 2020-06, Vol.90 (2), p.213-223 |
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| creator | Sharma, Neeraj Priya, Bhanu Choudhary, Vineet Kumar Sharma, Manjula Kumar, Abhishek |
| description | The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH
3
COCHCOCH
3
−
]); (SHA = [2-OHC
6
H
4
C(O)NHO
−
]) has been synthesized by the reaction of [VO(acac)
2
] with salicylhydroxamic acid (SH
2
A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (
µ
), hardness (
η
), softness (
S
), electronegativity (
χ
) and electrophilicity index (
ω
), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz.
E. coli
,
S. aureus
,
S. epidermidis
and
K. pneumoniae
by MIC method, has shown it as promising growth-inhibiting agent. |
| doi_str_mv | 10.1007/s40010-018-0577-4 |
| format | Article |
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3
COCHCOCH
3
−
]); (SHA = [2-OHC
6
H
4
C(O)NHO
−
]) has been synthesized by the reaction of [VO(acac)
2
] with salicylhydroxamic acid (SH
2
A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (
µ
), hardness (
η
), softness (
S
), electronegativity (
χ
) and electrophilicity index (
ω
), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz.
E. coli
,
S. aureus
,
S. epidermidis
and
K. pneumoniae
by MIC method, has shown it as promising growth-inhibiting agent.</description><identifier>ISSN: 0369-8203</identifier><identifier>EISSN: 2250-1762</identifier><identifier>DOI: 10.1007/s40010-018-0577-4</identifier><language>eng</language><publisher>New Delhi: Springer India</publisher><subject>Applied and Technical Physics ; Atomic ; Carbonyls ; Chemical bonds ; Chemical potential ; Chemical synthesis ; Coordination compounds ; Density of states ; E coli ; Electron affinity ; Electronegativity ; Ionization potentials ; Mechanical properties ; Molecular ; Molecular orbitals ; Optical and Plasma Physics ; Physics ; Physics and Astronomy ; Population density ; Quantum mechanics ; Quantum Physics ; Research Article ; Softness ; Tetrahydrofuran</subject><ispartof>Proceedings of the National Academy of Sciences, India, Section A, physical sciences, 2020-06, Vol.90 (2), p.213-223</ispartof><rights>The National Academy of Sciences, India 2019</rights><rights>The National Academy of Sciences, India 2019.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-e0aefbcaf5b1bec7c39f89c098f59f37600ae42cc580e77db266bcea1ca4f0fc3</citedby><cites>FETCH-LOGICAL-c316t-e0aefbcaf5b1bec7c39f89c098f59f37600ae42cc580e77db266bcea1ca4f0fc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s40010-018-0577-4$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s40010-018-0577-4$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>309,310,314,780,784,789,790,23930,23931,25140,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Sharma, Neeraj</creatorcontrib><creatorcontrib>Priya, Bhanu</creatorcontrib><creatorcontrib>Choudhary, Vineet Kumar</creatorcontrib><creatorcontrib>Sharma, Manjula</creatorcontrib><creatorcontrib>Kumar, Abhishek</creatorcontrib><title>Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study</title><title>Proceedings of the National Academy of Sciences, India, Section A, physical sciences</title><addtitle>Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci</addtitle><description>The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH
3
COCHCOCH
3
−
]); (SHA = [2-OHC
6
H
4
C(O)NHO
−
]) has been synthesized by the reaction of [VO(acac)
2
] with salicylhydroxamic acid (SH
2
A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (
µ
), hardness (
η
), softness (
S
), electronegativity (
χ
) and electrophilicity index (
ω
), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz.
E. coli
,
S. aureus
,
S. epidermidis
and
K. pneumoniae
by MIC method, has shown it as promising growth-inhibiting agent.</description><subject>Applied and Technical Physics</subject><subject>Atomic</subject><subject>Carbonyls</subject><subject>Chemical bonds</subject><subject>Chemical potential</subject><subject>Chemical synthesis</subject><subject>Coordination compounds</subject><subject>Density of states</subject><subject>E coli</subject><subject>Electron affinity</subject><subject>Electronegativity</subject><subject>Ionization potentials</subject><subject>Mechanical properties</subject><subject>Molecular</subject><subject>Molecular orbitals</subject><subject>Optical and Plasma Physics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Population density</subject><subject>Quantum mechanics</subject><subject>Quantum Physics</subject><subject>Research Article</subject><subject>Softness</subject><subject>Tetrahydrofuran</subject><issn>0369-8203</issn><issn>2250-1762</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kc2KFDEQx4MoOKz7AN4CXnbBaCX9kW5vw6DuwiyjjO5FJFSn0ztZutNjkpZpX8WXNUMLnqxLVcH_4_Aj5CWHNxxAvg05AAcGvGJQSMnyJ2QlRAGMy1I8JSvIyppVArLn5DKER0hTyFqU-Yr8_jRG46LFvp_pOh0N6mh8-umdPZmWbe0DupbuTrYdf6LD1k7D1e39Nd1jb_XcH-bWjyccMBq6GYdjb0702_3uCjXq6_3N-vs7up9dPJhgw2u6OaBfCn5htKOj5-zPE7o4DfTO6AM6q1P3Pk7t_II867AP5vLvviBfP7z_srlh293H2816y3TGy8gMoOkajV3R8MZoqbO6q2oNddUVdZfJEpIgF1oXFRgp20aUZaMNco15B53OLsirJffoxx-TCVE9jpN3qVKJHGSWF1WRJxVfVNqPIXjTqaO3A_pZcVBnDGrBoBIGdcagzh6xeELSugfj_yX_3_QHLI-ODw</recordid><startdate>20200601</startdate><enddate>20200601</enddate><creator>Sharma, Neeraj</creator><creator>Priya, Bhanu</creator><creator>Choudhary, Vineet Kumar</creator><creator>Sharma, Manjula</creator><creator>Kumar, Abhishek</creator><general>Springer India</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20200601</creationdate><title>Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study</title><author>Sharma, Neeraj ; Priya, Bhanu ; Choudhary, Vineet Kumar ; Sharma, Manjula ; Kumar, Abhishek</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-e0aefbcaf5b1bec7c39f89c098f59f37600ae42cc580e77db266bcea1ca4f0fc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Applied and Technical Physics</topic><topic>Atomic</topic><topic>Carbonyls</topic><topic>Chemical bonds</topic><topic>Chemical potential</topic><topic>Chemical synthesis</topic><topic>Coordination compounds</topic><topic>Density of states</topic><topic>E coli</topic><topic>Electron affinity</topic><topic>Electronegativity</topic><topic>Ionization potentials</topic><topic>Mechanical properties</topic><topic>Molecular</topic><topic>Molecular orbitals</topic><topic>Optical and Plasma Physics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Population density</topic><topic>Quantum mechanics</topic><topic>Quantum Physics</topic><topic>Research Article</topic><topic>Softness</topic><topic>Tetrahydrofuran</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sharma, Neeraj</creatorcontrib><creatorcontrib>Priya, Bhanu</creatorcontrib><creatorcontrib>Choudhary, Vineet Kumar</creatorcontrib><creatorcontrib>Sharma, Manjula</creatorcontrib><creatorcontrib>Kumar, Abhishek</creatorcontrib><collection>CrossRef</collection><jtitle>Proceedings of the National Academy of Sciences, India, Section A, physical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sharma, Neeraj</au><au>Priya, Bhanu</au><au>Choudhary, Vineet Kumar</au><au>Sharma, Manjula</au><au>Kumar, Abhishek</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study</atitle><jtitle>Proceedings of the National Academy of Sciences, India, Section A, physical sciences</jtitle><stitle>Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci</stitle><date>2020-06-01</date><risdate>2020</risdate><volume>90</volume><issue>2</issue><spage>213</spage><epage>223</epage><pages>213-223</pages><issn>0369-8203</issn><eissn>2250-1762</eissn><abstract>The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH
3
COCHCOCH
3
−
]); (SHA = [2-OHC
6
H
4
C(O)NHO
−
]) has been synthesized by the reaction of [VO(acac)
2
] with salicylhydroxamic acid (SH
2
A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (
µ
), hardness (
η
), softness (
S
), electronegativity (
χ
) and electrophilicity index (
ω
), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz.
E. coli
,
S. aureus
,
S. epidermidis
and
K. pneumoniae
by MIC method, has shown it as promising growth-inhibiting agent.</abstract><cop>New Delhi</cop><pub>Springer India</pub><doi>10.1007/s40010-018-0577-4</doi><tpages>11</tpages></addata></record> |
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| language | eng |
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| source | SpringerNature Journals |
| subjects | Applied and Technical Physics Atomic Carbonyls Chemical bonds Chemical potential Chemical synthesis Coordination compounds Density of states E coli Electron affinity Electronegativity Ionization potentials Mechanical properties Molecular Molecular orbitals Optical and Plasma Physics Physics Physics and Astronomy Population density Quantum mechanics Quantum Physics Research Article Softness Tetrahydrofuran |
| title | Potentially Antibacterial Mixed-Ligand Oxidovanadium(IV) Salicylhydroxamate Complex [VO(acac)SHA]: Synthesis, Characterization and Quantum Mechanical Study |
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