Rationalization of the optical rotatory power of chiral molecules into atomic terms

M. P. BECCAR VARELA, M. FERRARO, D. RIAL

THEORETICAL CHEMISTRY ACCOUNTS

Año: 2003 vol. 110 p. 428 - 433

1432-881X

We applied a strategy to assign the individual contributions that atoms make to the optical rotation angle and, more generally, to the molecular chirality. The method resolves the optical rotatory power tensor into atomic contributions employing the formalism of the acceleration gauge for the electric dipole and the torque formalism for the magnetic dipolar moment. The gross atomic isotropic contributions have been evaluated for nitrogen and hydrogen in hydrazine, employing Gaussian basis sets of very good quality, in order to achieve the Hartree–Fock limit.