Different coordination forms between FA and Mg2+
Published: 15 July 2024| Version 4 | DOI: 10.17632/txmjxx8s8b.4
Contributors:
Ran Gao, Rongxiu Zhu, Xia WuDescription
Density functional theory (DFT) was adopted for the calculations of geometry optimization and vibrational frequency analysis. The B3LYP hybrid functional and 6-31G(d, p) basis set were used. The polarizable continuum models (PCM) solvent model with the experimental solvent (H2O) were utilized to simulate solvent effects. All calculations were achieved using the Gaussian 09 package.
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Institutions
Shandong University
Categories
Analytical Chemistry Analysis, Quantum Chemistry
Funding
Natural Science Foundation of Shandong Province
ZR2022MB131
Natural Science Foundation of Shandong Province
ZR2023MB072