Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1250144 | Vibrational Spectroscopy | 2015 | 6 Pages |
Abstract
The 1:1 complex of N-methylmorpholinium-acetate, MMB, with hydrobromic acid (1) has been investigated by single-crystal X-ray analysis, infrared spectroscopy and theoretical calculations. The proton-transfer complex has been observed in the crystalline state, with the COOHâ¯Br hydrogen bond with the Oâ¯Br distance of 3.107(2) Ã
. In the structure optimized at the B3LYP/6-311++G(d,p) levels of theory the proton is closer to the bromide anion, with the BrHâ¯OOC distance of 3.069 Ã
. The potential energy distributions (PED) have been used for the assignments of IR bands. The experimental and theoretical infrared spectra have been discussed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Zofia Dega-Szafran, Andrzej Katrusiak, Anna Komasa, Kinga Ostrowska, MirosÅaw Szafran,