Different coordination forms between FA and Mg2+

Published: 15 July 2024| Version 4 | DOI: 10.17632/txmjxx8s8b.4
Contributors:
Ran Gao, Rongxiu Zhu, Xia Wu

Description

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

National Natural Science Foundation of China

ZR2022MB131

National Natural Science Foundation of China

ZR2023MB072

Licence