Charge-displacement analysis via natural orbitals for chemical valence: charge transfer effects in coordination chemistry.
Bistoni G, Rampino S, Tarantelli F, Belpassi L.
Bistoni G, et al.
J Chem Phys. 2015 Feb 28;142(8):084112. doi: 10.1063/1.4908537.
J Chem Phys. 2015.
PMID: 25725717
Our approach is based on a symmetry decomposition of the so called Charge-Displacement (CD) function quantifying the charge flow, upon formation of a metal (M)-substrate (S) bond, along the M-S interaction axis and provides clear-cut measures of donation and back-donation charges …
Our approach is based on a symmetry decomposition of the so called Charge-Displacement (CD) function quantifying the charge flow, upon forma …