Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N₂) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes.

ABSTRACT: Energies of linear, halogen-bonded complexes in the isoelectronic series YX···ClF (YX = FB, OC, or N₂) are calculated at several levels of theory as a function of the intermolecular distance r(X···Cl) to yield radial potential energy functions. When YX = OC, a secondary minimum is observed corresponding to lengthened and shortened distances r(ClF) and r(CCl), respectively, relative to the primary minimum, suggesting a significant contribution from the Mulliken inner complex structure [O═C-Cl]⁺···F^-. A conventional weak, halogen-bond complex OC···ClF occurs at the primary minimum. For YX = FB, the primary minimum corresponds to the inner complex [F═B-Cl]⁺···F^-, while the outer complex FB···ClF is at the secondary mi

SUBMITTER: Hill JG 

PROVIDER: S-EPMC9097511 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature