Growth, structural, and spectroscopic investigations on 4,5-dimethyl-1,3-dioxol-2-one single crystal

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作者
G. Joesephine
R. Sambasivam
M. Prakash
Gautham Devendrapandi
Jothi Ramalingam Rajabathar
Ranjith Balu
机构
[1] Urumu Dhanalakshmi College,Department of Physics
[2] (Affiliated to Bharathidasan University,Department of Polymer Science
[3] Tiruchippalli – 620024),Department of Chemistry, College of Science
[4] University of Madras,Department of Physics
[5] King Saud University,undefined
[6] Saveetha School of Engineering,undefined
[7] Saveetha Institute of Medical and Technical Sciences (SIMTS),undefined
来源
Journal of Materials Science: Materials in Electronics | 2024年 / 35卷
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摘要
The aim of this study is to shed light on the physicochemical properties of 4,5-dimethyl-1,3-dioxol-2-one (DMD2O)-grown crystals. The single crystal was growing by a slow evaporation method. The phase formation and spectroscopic studies of grown DMD2O crystal were performed. The molecular modelling based on density-functional theory (DFT) at the level of B3LYP/6-311++G(d,p). The grown DMD2O crystal vibrational assignments were compared with theoretical calculations. The vibrational bands were determined by the potential energy distribution (PED). According to time-dependent density-functional theory (TD-DFT), the maximum absorption wavelength was calculated and compared with actual data. In addition to reduced gradient densities (RGD), electron localization functions (ELF), and localized orbital locators (LOL), multi-wave added multi-wave functions. Nonlinear optical behaviour (NLO) and Hirshfeld surface analysis were performed. Energy frameworks were developed for understanding molecular packing by examining the different intermolecular interaction energies.
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