TY - JOUR
T1 - Resonant Inner-Shell Photofragmentation of Adamantane (C10H16)
AU - Ganguly, Smita
AU - Gisselbrecht, Mathieu
AU - Eng-Johnsson, Per
AU - Feifel, Raimund
AU - Díaz-Tendero, Sergio
AU - Muchová, Eva
AU - Milosavljević, Aleksandar R
AU - Rousseau, Patrick
AU - Maclot, Sylvain
PY - 2023/7/19
Y1 - 2023/7/19
N2 - Adamantane, the smallest diamondoid molecule with a symmetrical cage, contains two distinct carbon sites, CH and CH2. The ionization/excitation of the molecule leads to the cage opening and strong structural reorganization. While theoretical predictions suggest that the carbon site CH primarily causes the cage opening, the role of the other CH2 site remains unclear. In this study, we used advanced experimental Auger electron-ion coincidence techniques and theoretical calculations to investigate the fragmentation dynamics of adamantane after resonant inner-shell photoexcitation. Our results demonstrate that some fragmentation channels exhibit site-sensitivity of the initial core-hole location, indicating that different carbon site excitations could lead to unique cage opening mechanisms.
AB - Adamantane, the smallest diamondoid molecule with a symmetrical cage, contains two distinct carbon sites, CH and CH2. The ionization/excitation of the molecule leads to the cage opening and strong structural reorganization. While theoretical predictions suggest that the carbon site CH primarily causes the cage opening, the role of the other CH2 site remains unclear. In this study, we used advanced experimental Auger electron-ion coincidence techniques and theoretical calculations to investigate the fragmentation dynamics of adamantane after resonant inner-shell photoexcitation. Our results demonstrate that some fragmentation channels exhibit site-sensitivity of the initial core-hole location, indicating that different carbon site excitations could lead to unique cage opening mechanisms.
U2 - 10.3390/molecules28145510
DO - 10.3390/molecules28145510
M3 - Article
C2 - 37513382
SN - 1420-3049
VL - 28
JO - Molecules (Basel, Switzerland)
JF - Molecules (Basel, Switzerland)
IS - 14
M1 - 5510
ER -