Weak hydrogen bonds in bis(3-nitroanilinium) hexachloridostannate monohydrate. X-ray, vibrational and theoretical studies.
Crystal structures of bis(3-nitroanilinium) hexachloridostannate monohydrate, (H3NA)2SnCl6·H2O, was determined by means of X-ray single crystal diffraction. Relaxed potential energy surface of the H3NA(+) ion was calculated at the B3LYP/6-31(d,p) level. The energy of the H3NA(+) ion is approximately independent upon rotation of the ammonio group. It significantly depends on relative position of the nitro group towards aromatic ring. Theoretical spectra were calculated for the [(A-H3NA)Cl5·H2O](4-) and [(B-H3NA)Cl5](4-) anions, and thus hydrogen bonds of the ammonio group with the nearest neighboring atoms were included. PED results revealed that no coupling among all of the N-H oscillators exists. They vibrate separately because each hydrogen atom of the ammonio group of A- and B-H3NA(+) ions has different surroundings of the acceptors. Overall, very good agreement between theoretical and experimental frequencies was achieved.
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna str. 2, P.O. Box 1410, 50-950 Wrocław, Poland. Electronic address: m.daszkiewicz@int.pan.wroc.pl.
Marek
M
Daszkiewicz
D000814:Aniline Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D017971:Tin Compounds / Q000737:chemistry*
D000814:Aniline Compounds; D017971:Tin Compounds; C023599:stannous chloride; C403062:3-nitroaniline
3-Nitroaniline; Crystal structure; DFT; Elementary graph-set descriptors; Hexachloridostannate; PED analysis