2 papers
physics.chem-ph2020
Predicting the Right Mechanism for Hypervalent Iodine Reagents by Applying Two Types of Hypervalent Twist Models: Apical Twist and Equatorial Twist
Tian-Yu Sun, Kai Chen, Tingting You +1
Since the hypervalent twist followed by reductive elimination is a general reaction pattern for hypervalent iodine reagents, mechanistic studies about the hypervalent twist step pr…
physics.chem-ph2020
Revisiting the Effect of f-Functions in Predicting the Right Reaction Mechanism for Hypervalent Iodine Reagents
Tian-Yu Sun, Kai Chen, Huakang Zhou +3
To understand the effect of f-functions in predicting the right reaction mechanism for hypervalent iodine reagents, we adopt the Ahlrichs basis set family def2-SVP and def2-TZVP to…