Verification of Non-Covalent Chalcogen Bond Based on the Combination of Experimental Characterization and Theoretical Calculation:Innovative Undergraduate Teaching Experiment
Abstract This experiment introduces cutting-edge research on chalcogen bonds,one of the non-covalent interactions,into undergraduate experimental teaching by designing a comprehensive approach that combines conventional experimental characterization with theoretical computational simulation analysis.In the conventional experimental component,infrared spectroscopy and nuclear magnetic resonance spectroscopy are employed to verify the existence of chalcogen bonds and analyze their effects.In the theoretical calculation component,the binding modes of diphenyl selenide and dimethyl sulfoxide are simulated,utilizing weak interaction analysis methods to visualize the interaction strength distribution and active regions of chalcogen bonds.Furthermore,through computational simulation of infrared spectra and comparison with experimental results,the formation mechanism and interaction patterns of chalcogen bonds are thoroughly elucidated.This experiment ingeniously integrates fundamental spectroscopic characterization techniques with quantum chemical computational simulation,establishing a bridge connecting macroscopic experimental phenomena with microscopic quantum chemical theory.It enhances students' profound understanding of the essential nature of non-covalent chalcogen bonds and intermolecular interactions,enables them to master theoretical computational methods for simulating the action mechanisms of non-covalent chalcogen bonds,and fills the current gap in undergraduate teaching experiments in the fields of theoretical simulation analysis and experimental verification.
HE Xin-Ting, QIU Hao, ZHANG Zhe-Rui, XIE Dong, ZHOU Xia, WU Li, ZHOU Pan-Pan. Verification of Non-Covalent Chalcogen Bond Based on the Combination of Experimental Characterization and Theoretical Calculation:Innovative Undergraduate Teaching Experiment[J]. Chinese Journal of Chemical Education, 2026, 47(12): 40-49.
