화학공학소재연구정보센터
Inorganic Chemistry, Vol.37, No.20, 5352-5357, 1998
Molecular modeling of dimetal systems. Part 3. Dichromium bonds
Compounds containing dichromium bonds have been modeled in comparison with related dimolybdenum systems by molecular mechanics, in order to establish a sampling curve that reflects the functional relationship between characteristic bond length, r(o), harmonic force constant, k(r), and bond order, N, for all Cr-n-Cr. Intersection of the sampling curve with any molecular-mechanics solution curve {k(r), r(o)}, for dichromium compounds identifies an effective bond order for the Cr-Cr bond. By this approach the known flexibility of dichromium bonds of constant formal bond order was analyzed. and it was shown that the effective bond order is not a function of electron count only but also relates sensitively to both axial and equatorial ligation.