TY - JOUR
T1 - Hole-burning spectroscopy and ab initio calculations for the aniline dimer
AU - Yamamoto, Norifumi
AU - Hino, Kazuyuki
AU - Mogi, Koichi
AU - Ohashi, Kazuhiko
AU - Sakai, Yoshiko
AU - Sekiya, Hiroshi
N1 - Funding Information:
This work was supported in part by Grant-in-Aid for Scientific Research (No. 1440177) from the Ministry of Education, Science, Sports and Culture of Japan.
PY - 2001/7/13
Y1 - 2001/7/13
N2 - The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S1←S0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NHN hydrogen bond and a head-to-tail conformation with double NH2π hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18kcalmol-1.
AB - The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S1←S0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NHN hydrogen bond and a head-to-tail conformation with double NH2π hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18kcalmol-1.
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U2 - 10.1016/S0009-2614(01)00599-1
DO - 10.1016/S0009-2614(01)00599-1
M3 - Article
AN - SCOPUS:0008591942
SN - 0009-2614
VL - 342
SP - 417
EP - 424
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -