Brinck, Tore; Carlqvist, Peter; Stenlid, Joakim H. published the artcile< Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding>, Name: 1-Chloro-3,5-difluorobenzene, the main research area is electron attachment prediction nucleophilic reaction halogen bond B3LYP MP2.
A new local property, the local electron attachment energy [E(r)], is introduced and is demonstrated to be a useful guide to predict intermol. interactions and chem. reactivity. The E(r) is analogous to the average local ionization energy, but indicates susceptibility toward interactions with nucleophiles rather than electrophiles. The functional form E(r) is motivated based on Janak’s theorem and the piecewise linear energy dependence of electron addition to at. and mol. systems. Within the generalized Kohn-Sham method (GKS-DFT), only the virtual orbitals with neg. eigenvalues contribute to E(r). In the present study E(r) has been computed from orbitals obtained from GKS-DFT computations with a hybrid exchange-correlation functional. It is shown that E(r) computed on a mol. isodensity surface, ES(r), reflects the regioselectivity and relative reactivity for nucleophilic aromatic substitution, nucleophilic addition to activated double bonds, and formation of halogen bonds. Good to excellent correlations between exptl. or theor. measures of interaction strengths and min. in ES(r) (ES,min) are demonstrated.
Journal of Physical Chemistry A published new progress about Bond activation. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Name: 1-Chloro-3,5-difluorobenzene.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics