Non-covalent interactions of nitrous oxide with aromatic compounds: Spectroscopic and computational evidence for the formation of 1:1 complexes

作者：Cao, Qian; Gor, Gennady Y^*; Krogh Jespersen, Karsten; Khriachtchev, Leonid

来源：Journal of Chemical Physics, 2014, 140(14): 144304.

DOI：10.1063/1.4870516

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 pi complexes.

• 出版日期2014-4-14
• 单位中山大学; rutgers