title: Orbital Analysis of Molecular Optical Activity Based on Configuration  Rotatory Strength.
abstract: We present a method to analyze the origin of molecular optical activity in terms of orbital contributions and rotatory strength in configuration space. The method uses quantities already available at completion of standard linear-response calculations of specific rotation and requires minimal manipulation. Preliminary application to (1S,4S)-norborne-none and (P)-2,3-pentadiene shows that only a few orbitals (6 and 4, respectively) contribute significantly to the specific rotation and can be used directly for a qualitative interpretation of this fundamental property.
authors.forename: Marco
authors.initials: M
authors.lastname: Caricato
mesh_terms: D000466:Alkadienes / Q000737:chemistry*; D008956:Models, Chemical; D009636:Norbornanes / Q000737:chemistry*; D009904:Optical Rotation; D011789:Quantum Theory
chemical_list: D000466:Alkadienes; D009636:Norbornanes