Abstract
A similarity transformation is applied to an MNDO density matrix to evaluate bond orders in some fluorobenzenes. The bond orders so evaluated are used to estimate bond lengths using Coulson's bond order—bond length relationship in the ground state. The results are compared with those available from geometry optimizations; the agreement is satisfactory. It seems that bond orders could be used for the qualitative prediction of molecular geometry.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Paper version not known
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
