Theoretical determination of molecular structure and conformation

摘要: Restricted Hartree—Fock calculations on 21 planar and puckered conformers of azetidine have been done employing a split valence basis augmented by d functions. Complete geometry optimizations performed for eight conformers. In this way the puckering potential is explored over range −40° < o (puckering angle) 40°, both sp3 sp2 hybridization nitrogen atom. its equatorial form, slightly more than cyclobutane. This because decrease van der Waals' repulsion between H atoms. Charge effects lead to destabilization axial forms. There only moderate coupling methylene group rocking. Previously published electron diffraction (ED) data are reinvestigated using vibrational corrections information from ab initio calculations. On MO constrained ED (MOCED) analysis angle φ = 35.1(1.8)° found. Observed rg re bond distances compared with values.