Intermolecular C-H center dot center dot center dot O interactions in cyclopentanone: An inelastic neutron scattering study
authors Vaz, PD; Nolasco, MM; Ribeiro-Claro, PJA
nationality International
journal CHEMICAL PHYSICS
author keywords Cyclopentanone; DFT; Hydrogen bonds; Inelastic neutron scattering; Infrared spectroscopy; Raman spectroscopy
keywords AB-INITIO CALCULATIONS; COMBINED VIBRATIONAL SPECTROSCOPY; SHIFTING HYDROGEN-BONDS; MAGNETIC-RESONANCE; CARBONYL-COMPOUNDS; BLUE-SHIFT; RED-SHIFT; ACETONE; COMPLEXES; ORBITALS
abstract The inelastic neutron scattering (INS) spectra of cyclopentanone were obtained for pure and 50% CCl4 solution forms. Spectra are compared with infrared and Raman data, and with DFT calculated eigenvectors. This exercise aims to find spectroscopic evidence in the neutron spectra for the presence of C-H center dot center dot center dot O hydrogen bonds. These are weak interactions with an energy of ca. -6 kJ mol(-1) as predicted by DFT. The neutron spectra show narrow and sharp bands which allows for an assignment of the vibrational modes. The simulated neutron spectrum of C-H center dot center dot center dot O bonded cyclopentanone dimers matches the experimental spectrum of the pure compound, whereas the monomer simulation monomer matches the experimental spectrum of the diluted solution, meaning that such interaction can be probed by INS. Assignment of the 95 cm(-1) band to the nu H center dot center dot center dot O anti-translational mode, being supported by DFT results and in agreement with previous literature data, is considered and discussed. (C) 2013 Elsevier B. V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0301-0104
year published 2013
volume 427
beginning page 117
ending page 123
digital object identifier (doi) 10.1016/j.chemphys.2013.08.004
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000327773900020
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