Ab initio Valence Bond Study on AB-type Molecules. A Description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B)

Conformational preferences of 34 valence

Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C2O

✍ Timothy Clark; Paul Von Ragué Schleyer 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 633 KB

Ab irzitio molecular orbital structures and energies of B2F4, B2C14, N204, and C20:-have been calculated for both perpendicular D2d and planar D2h rotamers. The experimental trend toward greater preference for the D2d forms in going from B2F4 to BzCl4 is reproduced. N204 favors the planar conformati