Abstract
Neutron inelastic scattering (NIS) spectra from polycrystalline samples and ultraviolet resonance Raman scattering (RRS) spectra from aqueous solutions of guanine and CS-deuterated and (N9, NI, C2-amino)-deuterated guanine are reported. These measurements allowed theoretical simulations of the vibrational wavenumbers and intensities of the NIS and RRS bands to be performed. A valence force field enabled the normal mode wavenumbers, as well as the atomic displacements, to be calculated. The NIS intensities were simulated by considering multi-phonon interactions arising from the lattice mode couplings with the internal molecular vibrational modes. The RRS intensities were simulated within the framework of the so-called “small shift approximation”, by using the molecular bond-order changes induced by the electronic transition from the ground to the first electronic excited state. It is shown that NIS spectroscopy mainly provides information on the guanine out-of-plane modes of vibration, while RRS allows the in-plane stretching vibrational motions to be analyzed.
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