Theoretical and experimental investigation
of 2-((4-(hydroxymethyl)phenyl)(pyrrolidin-1-yl)methyl)phenol:
synthesis, spectroscopic (FTIR, UV, NMR) studies,
and NLO analysis
- Received: August, 7, 2020
- Revised: September, 13, 2020
- Accepted for publication: October, 19, 2020
- DOI 10.26902/JSC_id69877
- Views: 511
Department of Chemistry, Faculty of Art and Science, Bursa Uludag University, Bursa, Turkey
A 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, 1H, 13C 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.
Keywords: alkylaminophenol, NLO, quantum chemical calculation, DFT
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Импакт-фактор 2023 1.2 |
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Срок опубликования 4 мес |
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