TY  - JOUR
AU  - O'Connor, GD
AU  - Chan, B
AU  - Sanelli, JA
AU  - Cergol, KM
AU  - Dryza, V
AU  - Payne, RJ
AU  - Bieske, EJ
AU  - Radom, L
AU  - Schmidt, TW
Y2  - 2020/12/22
Y1  - 2017/02/01
SN  - 2041-6520
UR  - http://hdl.handle.net/11343/257996
AB  - We apply a combination of state-of-the-art experimental and quantum-chemical methods to elucidate the electronic and chemical energetics of hydrogen adduction to a model open-shell graphene fragment. The lowest-energy adduct, 1H-phenalene, is determined to have a bond dissociation energy of 258.1 kJ mol−1, while other isomers exhibit reduced or in some cases negative bond dissociation energies, the metastable species being bound by the emergence of a conical intersection along the high-symmetry dissociation coordinate. The gas-phase excitation spectrum of 1H-phenalene and its radical cation are recorded using laser spectroscopy coupled to mass-spectrometry. Several electronically excited states of both species are observed, allowing the determination of the excited-state bond dissociation energy. The ionization energy of 1H-phenalene is determined to be 7.449(17) eV, consistent with high-level W1X-2 calculations.
LA  - English
PB  - Royal Society of Chemistry
T1  - Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry
DO  - 10.1039/c6sc03787a
IS  - Chemical Science
VL  - 8
IS  - 2
SP  - 1186-1194
OP  - DP120100100
L1  - /bitstream/handle/11343/257996/PMC5369534.pdf?sequence=1&isAllowed=y
ER  -