Publication:
Theoretical and experimental investigation of 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl) methyl)phenol: Synthesis, spectroscopic (FTIR, UV, NMR) studies, and nlo analysis

dc.contributor.authorUlaş, Yeliz
dc.contributor.buuauthorULAŞ, YELİZ
dc.contributor.departmentBursa Uludağ Üniversitesi/Fen-Edebiyat Fakültesi/Kimya Bölümü.
dc.contributor.researcheridAAI-1944-2021
dc.date.accessioned2024-06-25T06:39:54Z
dc.date.available2024-06-25T06:39:54Z
dc.date.issued2021-03-01
dc.description.abstractA 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl)methyl)phenol molecule is a biologically important alkylaminophenol compound. In the study, this new alkylaminophenol compound is synthesized by the Petasis reaction. The structural analysis of the molecule is performed by FTIR, H-1, C-13 NMR, and UV-Vis spectrometry and supported by the computational spectral studies. The structural properties and quantum chemical calculations are carried out using the density functional theory (DFT) at the B3LYP and B3PW91 level with a 6-311++G(d,p) basis set. The NMR data are calculated by means of the GIAO method; the TD-DFT method is used for UV-Vis spectroscopy. In addition, the electronic and structural properties (bond lengths, dihedral and bond angles), HOMO and LUMO energies, NLO analysis, thermodynamic parameters (rotation constants, entropy, thermal energy, thermal capacity), vibrational frequencies, electrostatic potential (MEP), excitation energies, Mulliken atomic charges, and oscillator strengths are investigated. The results show that the molecular properties of alkylaminophenol compounds are theoretically and experimentally compatible.
dc.identifier.doi10.1134/S0022476621030021
dc.identifier.eissn1573-8779
dc.identifier.endpage368
dc.identifier.issn0022-4766
dc.identifier.issue3
dc.identifier.startpage356
dc.identifier.urihttps://doi.org/10.1134/S0022476621030021
dc.identifier.urihttps://link.springer.com/article/10.1134/S0022476621030021
dc.identifier.urihttps://hdl.handle.net/11452/42328
dc.identifier.volume62
dc.identifier.wos000640793400002
dc.indexed.wosWOS.SCI
dc.language.isoen
dc.publisherPleiades Publishing
dc.relation.bapKUAP(F)-2016/5
dc.relation.journalJournal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMolecular docking
dc.subjectNBO
dc.subjectIR
dc.subjectRaman
dc.subjectHomo
dc.subjectLumo
dc.subjectAlkylaminophenol
dc.subjectNLO
dc.subjectQuantum chemical calculation
dc.subjectDFT
dc.subjectChemistry
dc.titleTheoretical and experimental investigation of 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl) methyl)phenol: Synthesis, spectroscopic (FTIR, UV, NMR) studies, and nlo analysis
dc.typeArticle
dspace.entity.typePublication
relation.isAuthorOfPublication4703610a-e10e-49dc-af36-e57e583b4850
relation.isAuthorOfPublication.latestForDiscovery4703610a-e10e-49dc-af36-e57e583b4850

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