Hydrogen bonds in 1-indanone:: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase

The influence of the intermolecular interactions on the vibrational dynamics of 1-indanone has been checked by simulating the INS spectrum from molecular and DFT periodic calculations, showing that, even in the case of weak hydrogen bonds, those modes associated with lower energy transfer are affected in the solid state. The electron charge distribution of solid I-indanone has also been studied from a DFT periodic calculation. In order to obtain some insight into the intermolecular interactions Bader's atoms in molecules theory has been used. After a careful analysis of the topological properties of the calculated electron density, bond paths, critical points and other related properties, most of the C-H center dot center dot center dot pi and C-H center dot center dot center dot O weak hydrogen bonds predicted in the experimental X-ray structure are confirmed. In addition some new H center dot center dot center dot H interactions were found. Furthermore, a natural bond orbital analysis was performed describing each hydrogen bond as donor-acceptor interactions. (C) 2005 Elsevier B.V. All rights reserved.