TY - JOUR
T1 - Non-covalent interactions of nitrous oxide with aromatic compounds
T2 - Spectroscopic and computational evidence for the formation of 1:1 complexes
AU - Cao, Qian
AU - Gor, Gennady Y.
AU - Krogh-Jespersen, Karsten
AU - Khriachtchev, Leonid
PY - 2014/4/14
Y1 - 2014/4/14
N2 - We present the first study of intermolecular interactions between nitrous oxide (N2O) and three representative aromatic compounds (ACs): phenol, cresol, and toluene. The infrared spectroscopic experiments were performed in a Ne matrix and were supported by high-level quantum chemical calculations. Comparisons of the calculated and experimental vibrational spectra provide direct identification and characterization of the 1:1 N2O-AC complexes. Our results show that N2O is capable of forming non-covalently bonded complexes with ACs. Complex formation is dominated by dispersion forces, and the interaction energies are relatively low (about -3 kcal mol-1); however, the complexes are clearly detected by frequency shifts of the characteristic bands. These results suggest that N2O can be bound to the amino-acid residues tyrosine or phenylalanine in the form of π complexes.
AB - We present the first study of intermolecular interactions between nitrous oxide (N2O) and three representative aromatic compounds (ACs): phenol, cresol, and toluene. The infrared spectroscopic experiments were performed in a Ne matrix and were supported by high-level quantum chemical calculations. Comparisons of the calculated and experimental vibrational spectra provide direct identification and characterization of the 1:1 N2O-AC complexes. Our results show that N2O is capable of forming non-covalently bonded complexes with ACs. Complex formation is dominated by dispersion forces, and the interaction energies are relatively low (about -3 kcal mol-1); however, the complexes are clearly detected by frequency shifts of the characteristic bands. These results suggest that N2O can be bound to the amino-acid residues tyrosine or phenylalanine in the form of π complexes.
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U2 - 10.1063/1.4870516
DO - 10.1063/1.4870516
M3 - Article
AN - SCOPUS:84898932276
SN - 0021-9606
VL - 140
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 14
M1 - 144304
ER -