TY - JOUR
T1 - A study on aromatic C-H ⋯ X (X = N, O) hydrogen bonds in 1,2,4,5-tetrafluorobenzene clusters using infrared spectroscopy and ab initio calculations
AU - Venkatesan, V.
AU - Fujii, A.
AU - Mikami, N.
N1 - Funding Information:
The authors acknowledge Prof. T. Ebata in Hiroshima University, Prof. H. Ishikawa in Kobe University, and Dr. T. Maeyama in Tohoku University for their valuable discussion. V.V. thanks the Center Of Excellence (COE) Foundation of Tohoku University, Japan for a fellowship. This study was partially supported by MEXT Japan through a project (No. 16002006) of the Grant-in-Aid for specifically promoted research. Part of the calculations in this research was carried out using supercomputing resources at Information Synergy Center, Tohoku University.
PY - 2005/6/20
Y1 - 2005/6/20
N2 - The (1:1) clusters of 1,2,4,5-tetrafluorobenzene (TFB) with CH 3CN, CH3OCH3, and NH3 were studied both experimentally and computationally. Using fluorescence-detected infrared (FDIR) spectroscopy, the aromatic C-H ⋯ X (X = N, O) hydrogen bond formation in the clusters was directly evidenced by a low-frequency shift and intensity enhancement of the aromatic C-H stretching vibration in the TFB moiety. The molecular structures, stabilization energies, and vibrational frequencies of the clusters were computed at the MP2/6-31+G* level. The observed low-frequency shifts of the aromatic C-H stretch in the clusters correlate with the proton affinities of the acceptor molecules.
AB - The (1:1) clusters of 1,2,4,5-tetrafluorobenzene (TFB) with CH 3CN, CH3OCH3, and NH3 were studied both experimentally and computationally. Using fluorescence-detected infrared (FDIR) spectroscopy, the aromatic C-H ⋯ X (X = N, O) hydrogen bond formation in the clusters was directly evidenced by a low-frequency shift and intensity enhancement of the aromatic C-H stretching vibration in the TFB moiety. The molecular structures, stabilization energies, and vibrational frequencies of the clusters were computed at the MP2/6-31+G* level. The observed low-frequency shifts of the aromatic C-H stretch in the clusters correlate with the proton affinities of the acceptor molecules.
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U2 - 10.1016/j.cplett.2005.04.079
DO - 10.1016/j.cplett.2005.04.079
M3 - Article
AN - SCOPUS:19844367942
SN - 0009-2614
VL - 409
SP - 57
EP - 62
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -