Turkish Journal of Chemistry
Theoretical study on the insertion reaction of the stannylenoid H2SnLiF with X-H bonds (X = N, O, F)
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
DOI
10.55730/1300-0527.3671
Abstract
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.
Keywords
H2SnLiF, X-H, M06-2X, QCISD, insertion reaction
First Page
448
Last Page
458
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
WU, SHUO; YAN, BINGFEI; LIU, SHAOLI; and LI, WENZUO
(2024)
"Theoretical study on the insertion reaction of the stannylenoid H2SnLiF with X-H bonds (X = N, O, F),"
Turkish Journal of Chemistry: Vol. 48:
No.
3, Article 4.
https://doi.org/10.55730/1300-0527.3671
Available at:
https://journals.tubitak.gov.tr/chem/vol48/iss3/4
