GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, Isopropyl alcohol and Glycerin: For NLO application

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dc.contributor.authorDhanalakshmi, Een_US
dc.contributor.authorRajesh, Pen_US
dc.contributor.authorAnbarasu, Men_US
dc.contributor.authorKandan, Pen_US
dc.contributor.authorRaaza, Aen_US
dc.contributor.authorPrabhaharan, Men_US
dc.date.accessioned2025-08-13T11:17:16Z
dc.date.available2025-08-13T11:17:16Z
dc.date.issued2025-06
dc.description.abstractThe present article provides spectroscopic technique gas chromatography-mass spectrometry (GC-MS) and density functional theory (DFT) analysis to the examined molecular structure of these three compounds namely 2-Propanone, 1-hydroxy-, Isopropyl alcohol and glycerin synthesis from Hybanthus enneaspermus plant by using green method. The optimized structure of title compounds is obtained by using a hybrid DFT/B3LYP/6-311++G(d, p) approach for stability prediction. Molecular descriptors of natural bond orbital (NBO), highest orbital molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), global reactivity, and Mulliken charge to determine its structural characterization, chemical stability and biological aspects interpreted by the same set. Localized orbital locator (LOL), electron localized function (ELF) has been investigated to understand the localization and delocalization of three molecules. The strong, weak and van dar Waals interactions can identify based on electron densityand were estimated by reduced density gradient (RDG) analysis. The thermodynamic properties of entropy (S), capacity (V) and specific heat have been estimated. The dipole moment (ยต) and polarizability (?) have been calculated to predict the nature of 2-propanone, 1-hydroxy- (2PH), isopropyl alcohol (IA) and glycerin (GL) molecules and showed excellent nonlinear optical (NLO) candidates. Moreover, the qualitative structure-activity relationship/qualitative structure-property relationship QSAR/QSPR analysis topological descriptors have a strong correlation with physical properties, which is ideally suitable for drug discovery used to prevent enormous biological activity.en_US
dc.identifier.affiliationsDepartment of Physics and Department of Education, Vels Institute of Science, Technology & Advanced Studies (VISTAS), Pallavaram, Chennai-600 117, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, School of Basic Science, Vels Institute of Science, Technology & Advanced Studies (VISTAS), Pallavaram, Chennai-600 117, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Agronomy, School of Agriculture, Vels Institute of Science, Technology & Advanced Studies (VISTAS), Pallavaram, Chennai-600 117, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsPG and Research Department of Mathematics, Government Arts College, Chidambaram, Annamalai University, Annamalai Nagar-608 002, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsResearch and Development, Vels Institute of Science, Technology & Advanced Studies (VISTAS), Pallavaram, Chennai-600 117, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai-602 105, Tamil Nadu, Indiaen_US
dc.identifier.citationDhanalakshmi E, Rajesh P, Anbarasu M, Kandan P, Raaza A, Prabhaharan M . GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, Isopropyl alcohol and Glycerin: For NLO application . Indian Journal of Biochemistry & Biophysics. 2025 Jun; 62(6): 615-631en_US
dc.identifier.issn0301-1208
dc.identifier.issn0975-0959
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/253481
dc.languageenen_US
dc.publisherCSIR-National Institute of Science Communication and Policy Research (NIScPR)en_US
dc.relation.issuenumber6en_US
dc.relation.volume62en_US
dc.source.urihttps://doi.org/10.56042/ijbb.v62i6.10790en_US
dc.subjectDFTen_US
dc.subjectGC-MSen_US
dc.subjectNLOen_US
dc.subjectThermodynamic Propertiesen_US
dc.subjectTopological indicesen_US
dc.titleGC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, Isopropyl alcohol and Glycerin: For NLO applicationen_US
dc.typeJournal Articleen_US
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