CHIRAL PROPERTIES OF H2-O2, NH2-NH2, AND CH3-CH3 AS A FUNCTION OF THE DIHEDRAL ANGLE

GABRIEL I. PAGOLA; MARTA B. FERRARO; STEFANO PELLONI; PAOLO LAZZERETTI

Santiago de Compostela

Congreso; Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS; 2011

WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS

A series of tensor and pseudoscalar chiral properties (optical rotatory power, nuclear electro-magnetic and magneto-electric shieldings, nuclear magnetic shielding polarisability,and nuclear spin- spin coupling polarisability ) have been evaluated as a function of the dihedral angle . These chiral properties vanish for  <!-- @page { margin: 0.79in } P { margin-bottom: 0.08in } -->δ = 0 and δ  = 180◦, i.e., for molecular configurations possessing a symmetry plane. However, there are other values of the dihedral angle at which chiral properties also vanish. The origin of this behaviour is investigated.