TY - JOUR
AU - P. Schmid
AU - J. Greenberg
AU - Thanh Nguyen
AU - J. Thorpe
AU - K. Catani
AU - O. Krohn
AU - M. Miller
AU - J. Stanton
AU - Heather Lewandowski
AB - One of the fundamental goals of chemistry is to determine how molecular structure influences interactions and leads to different reaction products. Studies of isomer-selected and resolved chemical reactions can shed light directly on how form leads to function. In the following, we present the results of gas-phase reactions between acetylene cations (C2D2+) with two different isomers of C3H4: propyne (DC3D3) and allene (H2C3H2). Our highly controlled, trapped-ion environment allows for precise determination of reaction products and kinetics. From these results, we can infer details of the underlying reaction dynamics of C2H2+ + C3H4. Through the synergy of experimental results and high-level quantum chemical potential energy surface calculations, we are able to identify distinct reaction mechanisms for the two isomers. We find long-range charge exchange with no complex formation is favored for allene, whereas charge exchange leads to an intermediate reaction complex for propyne and thus, different products. Therefore, this reaction displays a pronounced isomer-selective bi-molecular reactive process.
BT - Phys. Chem. Chem. Phys.
DA - 2020-09
DO - 10.1039/D0CP03953E
IS - 36
N2 - One of the fundamental goals of chemistry is to determine how molecular structure influences interactions and leads to different reaction products. Studies of isomer-selected and resolved chemical reactions can shed light directly on how form leads to function. In the following, we present the results of gas-phase reactions between acetylene cations (C2D2+) with two different isomers of C3H4: propyne (DC3D3) and allene (H2C3H2). Our highly controlled, trapped-ion environment allows for precise determination of reaction products and kinetics. From these results, we can infer details of the underlying reaction dynamics of C2H2+ + C3H4. Through the synergy of experimental results and high-level quantum chemical potential energy surface calculations, we are able to identify distinct reaction mechanisms for the two isomers. We find long-range charge exchange with no complex formation is favored for allene, whereas charge exchange leads to an intermediate reaction complex for propyne and thus, different products. Therefore, this reaction displays a pronounced isomer-selective bi-molecular reactive process.
PB - "The Royal Society of Chemistry"
PY - 2020
SE - 20303-20310 
SP - 20303
EP - 20310
T2 - Phys. Chem. Chem. Phys.
TI - Isomer-selected ion–molecule reactions of acetylene cations with propyne and allene
UR - http://dx.doi.org/10.1039/D0CP03953E
VL - 22
ER -