A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform.
Vibrational modes in an achiral molecule may acquire rotational strength by complexation to a chiral molecule, as happens for achiral solvent molecules complexed to a chiral solute. We investigate this transfer of chirality in vibrational circular dichroism for the pulegone molecule in CDCl(3) solvent from the point of view of the robustness concept introduced recently. It turns out that the transfer of chirality yields nonrobust modes, which means that, although they are observed in vibrational circular dichroism (VCD) experiments, the sign of these modes cannot be predicted reliably with standard (Density Functional Theory) VCD calculations. This limits the usefulness of the induced chirality phenomenon for obtaining information on the intermolecular interactions that give rise to it.
Nicu
Valentin Paul
VP
Theoretical Chemistry, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands. nicu@few.vu.nl
Debie
Elke
E
Herrebout
Wouter
W
Van der Veken
Benjamin
B
Bultinck
Patrick
P
Baerends
Evert Jan
EJ