Synthesis, crystal structure, and DFT study of dimethyl 4,4'-(ethane-1,2-diyl)dibenzoate
Dimethyl 4,4'-(ethane-1,2-diyl)dibenzoate, a dibenzyl derivative. It was synthesized in one step and confirmed by 13 C NMR, 1 H NMR, FT-IR, UV-vis, and MS spectroscopies. At the B3LYP/6-311 + G(2d, p) level, we used density functional theory (DFT) to optimize the molecular structure and determi...
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Published in | Molecular Crystals and Liquid Crystals Vol. 755; no. 1; pp. 107 - 123 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
Philadelphia
Taylor & Francis
13.04.2023
Taylor & Francis Ltd |
Subjects | |
Online Access | Get full text |
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Summary: | Dimethyl 4,4'-(ethane-1,2-diyl)dibenzoate, a dibenzyl derivative. It was synthesized in one step and confirmed by
13
C NMR,
1
H NMR, FT-IR, UV-vis, and MS spectroscopies. At the B3LYP/6-311 + G(2d, p) level, we used density functional theory (DFT) to optimize the molecular structure and determine the optimal structure of the title compound. The conformational analysis results showed that the optimized DFT molecular structure is consistent with the crystal structure determined using X-ray single-crystal diffraction. In addition, through more in-depth studies by MEP, FMOs, and Hirshfeld surfaces analysis of title compound, more physicochemical properties were investigated. |
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ISSN: | 1542-1406 1563-5287 1527-1943 |
DOI: | 10.1080/15421406.2022.2110766 |