An Appraisal of Valence-bond Structures and Hybridization in Compounds of the First-row elements.

Structures of polyfluoroaromatic compounds. II. Crystal structure of 2,3,5,6-tetrafluorobiphenyl

“…Similar slight shortenings of C-C bonds in unsaturated fluorocarbons relative to the parent hydrocarbon have been noted previously [Hamor & Hamor, 1976(and references therein), 1978. The pattern of bond-angle variation in the aromatic rings is consistent with the effect of hybridization changes induced by the electronegative F substituents (Bent, 1961;Domenicano, Vaciago & Coulson, 1975). The small angles at C(1) and C(I') are possibly indicative of a slight degree of inter-ring conjugation, although the measured length of C ( 1)-C ( 1 ') would appear to preclude this.…”

The structure of PO-substituted norcaradienes. II. The crystal and molecular structures of dimethyl 2,5-dichloro-7-phenylnorcaradiene-7-phosphonate and dimethyl 2,5-dibromo-7-phenylnorcaradiene-7-phosphonate

“…This can be explained by the particular hybridization state of the cyclopropane C atoms (Bent, 1961). As in DIH, considerable deviations from the tetrahedral configuration around the P atom are observed in both compounds.…”

Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

“…25 In this paper, we have used the Piris natural orbital functional 5 (PNOF5) reconstruction of the 2-RDM, [26][27][28][29][30] based on a pairing scheme of the natural orbitals, which is allowed to vary along the energy minimization process. It has been recently reported 22 that PNOF5 provides natural orbitals whose inspection yields chemical bonding pictures resembling those obtained from the empirical valence shell electron pair repulsion theory (VSEPR) 31 and the Bent's rule, 32 as well as with the one emerging from the VB theory. Natural orbitals provide a diagonal 1-RDM ( ) and a non-diagonal Lagrangian orbital energy multipliers matrix ( ).…”