论文信息 - Structure of solid formamide at 7 K

Structure of solid formamide at 7 K

The structure of formamide was redetermined at 7 K using neutron powder profile analysis. The space group is P21/n with a=3·5432(2), b=8·9512(5), c=6·9741(4) A and β=101·051°. The results are in agreement with earlier X-ray results but a more accurate determination of the hydrogen positions has been made and a lower temperature has reduced anharmonic effects. A simple model using standard exp-6 atom-atom potentials, experimentally determined atomic charges and an exponential attractive potential for the O-D hydrogen bonds gives a good fit to the structural parameters.

B. M. Powell | B. H. Torrie | C. O'Donovan | B. Torrie | C. O’Donovan

[1] Structure of solid cyanamide at 13K , 1992 .

[2] A. Anderson,et al. Lattice Dynamics of Formaldehyde , 1991 .

[3] B. Post,et al. The crystal structure of formamide , 1954 .

[4] D. E. Williams,et al. Transferable Empirical Nonbonded Potential Functions , 1981 .

[5] B. A. Brown,et al. Raman and far‐infrared spectra of formamide at temperatures down to 20 K , 1994 .

[6] E. Stevens. Low-temperature experimental electron density distribution of formamide , 1978 .

[7] D. E. Williams,et al. Nonbonded potentials for azahydrocarbons: the importance of the Coulombic interaction , 1984 .

[8] G. Dolling,et al. Structure of solid carbon disulphide between 5 and 150 K , 1982 .

[9] A. Anderson,et al. Lattice dynamics of tin tetrabromide , 1987 .