TY - JOUR
T1 - Electronic structures of 1-adamantanol, cyclohexanol and cyclohexanone and anisotropic interactions with He*(23S) atoms
T2 - Collision-energy-resolved Penning ionization electron spectroscopy combined with quantum chemistry calculations
AU - Tian, Shan Xi
AU - Kishimoto, Naoki
AU - Ohno, Koichi
N1 - Funding Information:
This work is partially supported by a Grant in Aid for Scientific Research from the Japanese Ministry of Education, Science and Culture. One of the authors (S.X.T.) thanks the Japan Society for the Promotion of Science (JSPS) for a JSPS Research Fellowship (ID no. 00111).
PY - 2002/12
Y1 - 2002/12
N2 - He I ultraviolet photoelectron spectra and He*(23S) Penning ionization electron spectra have been measured for 1-adamantanol, cyclohexanol and cyclohexanone. Four stable isomeric conformers of cyclohexanol were predicted by Becke's three-parameter hybrid density functional B3LYP/6-31 + G(d,p) calculations. Since the orbital reactivity in Penning ionizations is simply related to the electron density extending outside the molecular surface, the theoretical Penning ionization electron spectra were synthesized using the calculated molecular orbital wave functions and ionization potentials. They were in good agreement with the experimental spectra except for the low-electron-energy bands. Collision energy dependence of partial ionization cross sections for the oxygen lone pair orbitals exhibited that there are strong steric hindrances by the neighboring hydrogen atoms in 1-adamantanol and cyclohexanol.
AB - He I ultraviolet photoelectron spectra and He*(23S) Penning ionization electron spectra have been measured for 1-adamantanol, cyclohexanol and cyclohexanone. Four stable isomeric conformers of cyclohexanol were predicted by Becke's three-parameter hybrid density functional B3LYP/6-31 + G(d,p) calculations. Since the orbital reactivity in Penning ionizations is simply related to the electron density extending outside the molecular surface, the theoretical Penning ionization electron spectra were synthesized using the calculated molecular orbital wave functions and ionization potentials. They were in good agreement with the experimental spectra except for the low-electron-energy bands. Collision energy dependence of partial ionization cross sections for the oxygen lone pair orbitals exhibited that there are strong steric hindrances by the neighboring hydrogen atoms in 1-adamantanol and cyclohexanol.
KW - Electron energy spectra
KW - Isomer
KW - Molecular interaction
KW - Penning ionization
KW - Steric hindrance effect
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U2 - 10.1016/S0368-2048(02)00186-X
DO - 10.1016/S0368-2048(02)00186-X
M3 - Article
AN - SCOPUS:0036891591
VL - 127
SP - 167
EP - 181
JO - Journal of Electron Spectroscopy and Related Phenomena
JF - Journal of Electron Spectroscopy and Related Phenomena
SN - 0368-2048
IS - 3
ER -