Turkish Journal of Chemistry

Author ORCID Identifier

BINGFEI YAN: 0000-0001-6560-0005

SHAOLI LIU: 0000-0001-7197-8805

SHUO WU: 0009-0008-4277-9549

WENZUO LI: 0000-0002-1630-619X




The insertion reactions of p-complex (RP) and three-membered ring configuration (RS) of stannylenoid H2SnLiF with NH3, H2O and HF have been studied theoretically by quantum chemical calculation. The structures of reactants, precursors, transition states, intermediates and products have been fully optimized at the M06-2X/def2-TZVP level. The single point energy of all fixed points were calculated using the QCISD method. The calculation results show that the three-membered ring configuration is easier to conduct the insertion reaction. Comparing the reaction energy barriers of RP, RS to NH3, H2O and HF, we found that the difficulty of the insertion reaction is NH3 > H2O > HF. The solvent corrected calculation results show that in THF, the reaction energy barrier of RP is lower than that in vacuum, while the reaction energy barrier of RS is higher. This work provides theoretical support for the reaction properties of stannylenoid.


H2SnLiF, X-H, M06-2X, QCISD, insertion reaction

First Page


Last Page


Creative Commons License

Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.

Included in

Chemistry Commons