Charge localization by molecular orbital calculations. II. Formamide, thioformamide and N‐methylated analogues

Abstract

Ab initio molecular orbital calculations have been used to determine the degree of charge localization associated with the formation of radical cations on electron impact of formamide, thioformamide and their N-methyl and N,N-dimethyl analogues. The charge favours the nitrogen of formamides and the sulphur iof thioformamides, but the degree of localization is calculated to be lower than in the radical cations of urea and thiourea.

Molecular dynamics simulation study of poly(.gamma.-benzyl L-glutamate) in dimethylformamide

“…23 We make the transition to the united atom model by adding the charges obtained for the hydrogens to the charge of the respective carbon atoms. For DMF we can compare the result of the so obtained (united atom) dipole moment of u = 3.27 D to the experimental value of = 3.24 D. 19 Interestingly, in ref 24 an ab initio quantum mechanical calculation yields p = 4.34 D and thus less good agreement. The entire parameter set used here is compiled in Table 1.…”