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 inMolecular Crystals and Liquid Crystals Vol. 755; no. 1; pp. 107 - 123
Main Authors Li, Guangmei, Pan, Fan, Tan, Yunzhu, Yang, Chenglong, Luo, Lianyi, Tang, Biaodan, Zhou, Zhixu
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 13.04.2023
Taylor & Francis Ltd
Subjects
Conformational analysis
Crystal structure
Density functional theory
DFT
dibenzyl
Ethane
Molecular structure
NMR
Nuclear magnetic resonance
Optimization
Physicochemical properties
Single crystals
synthesis
vibration analysis
X-ray diffraction
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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.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2022.2110766