The friction sensitivity(FS) of five aliphatic linear and eight cyclic nitramines has been determined and correlated with DFT B3LYP/6-31-G(d,p) // 6-311+G(d,p) positive(VS,max) and negative(VS,min) extremes of molecul...The friction sensitivity(FS) of five aliphatic linear and eight cyclic nitramines has been determined and correlated with DFT B3LYP/6-31-G(d,p) // 6-311+G(d,p) positive(VS,max) and negative(VS,min) extremes of molecular surface electrostatic potentials VS(r).While there is an ambiguous relationship between the VS,max values and FS values,the decrease of FS is connected(more or less) with increase in VS,min values.展开更多
基金the project of the Ministry of Education,Youth and Sports of the Czech Republic No.MSM 0021627501
文摘The friction sensitivity(FS) of five aliphatic linear and eight cyclic nitramines has been determined and correlated with DFT B3LYP/6-31-G(d,p) // 6-311+G(d,p) positive(VS,max) and negative(VS,min) extremes of molecular surface electrostatic potentials VS(r).While there is an ambiguous relationship between the VS,max values and FS values,the decrease of FS is connected(more or less) with increase in VS,min values.
