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Theoretical Investigation of Structural, Thermodynamical and HOMO, LUMO Analysis of 6-Aminopenicillanic Acid

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1TitleTitle of DocumentTheoretical Investigation of Structural, Thermodynamical and HOMO, LUMO Analysis of 6-Aminopenicillanic Acid
2CreatorAuthor's name, affiliation, country NEDA, AHMADINEJAD*and MOSTAFA TALEBITARI
Young Researchers and Elite Club, Arak Branch, Islamic Azad University, Arak, Iran
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH), Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
3SubjectDicipline(s) Chemical Science
3SubjectKeywords HOMO, LUMO, DFT, 6-Aminopenicillanic acid
4DescriptionAbstract Quantum chemical calculations using density functional theory and 6-311G (d) basis set have been applied to analyze the interactions of β -lactam compounds and the electronic structural properties including thermochemical parameters have been investigated. The present investigation is extended to calculate the HOMO?LUMO energy gap. The calculated HOMO?LUMO energy gap shows that the charge transfer occurs within the molecule. The frontier orbital and molecular electrostatic potential surface studies have been employed to understand the active structur. The results presented in this article will be helpful to improve existing model and will open up a whole new arena of study to understand the antimicrobial characteristic from natural products against the photosensitizing DNA damage induce by 6-aminopenicillanic acid extracts and enable amuch clearer understanding of how antimicrobial drugs mediate their effects on the specific spot.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  6 , Number  (1), (2017)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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