TY - JOUR
T1 - An electron momentum spectroscopy study on through-space and through-bond interactions in 1,4-diazabicyclo[2.2.2]octane
AU - Takahashi, Masahiko
AU - Matsuo, Motoaki
AU - Udagawa, Yasuo
PY - 1999/7/23
Y1 - 1999/7/23
N2 - Electron momentum spectroscopy is applied to study the two outermost orbitals of 1,4-diazabicyclo[2.2.2]octane. From the experimental momentum profiles, it has been unambiguously concluded that through-bond interaction dominates in this molecule and that the highest occupied molecular orbital is totally symmetric while the next highest occupied molecular orbital is anti-symmetric. The importance of diffuse functions in elucidating the electronic structure of molecules is confirmed.
AB - Electron momentum spectroscopy is applied to study the two outermost orbitals of 1,4-diazabicyclo[2.2.2]octane. From the experimental momentum profiles, it has been unambiguously concluded that through-bond interaction dominates in this molecule and that the highest occupied molecular orbital is totally symmetric while the next highest occupied molecular orbital is anti-symmetric. The importance of diffuse functions in elucidating the electronic structure of molecules is confirmed.
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U2 - 10.1016/S0009-2614(99)00609-0
DO - 10.1016/S0009-2614(99)00609-0
M3 - Article
AN - SCOPUS:0001326727
SN - 0009-2614
VL - 308
SP - 195
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -