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Thermal and Photoinduced Control of Relative Populations of 4-Methoxybenzaldehy...
Kus, Nihal; Sharma, Archna; Reva, Igor; Lapinski, Leszek; Fausto, RuiTwo almost isoenergetic conformers of 4-methoxybenzaldehyde (p-anisaldehyde), O-trans and O-cis, are nearly equally populated in gas phase at room temperature. The existence of these two conformers of similar energy makes p-anisaldehyde an attractive molecule for conformational investigations, in which the relative populations of the two forms might be subjected to optical control. In the present study, monomer...
Conformational Switching Induced by Near-Infrared Laser Irradiation
Sharma, Archna; Reva, Igor; Fausto, RuiThis work describes a molecular system where it is possible to effectively control the interconversion between two different stable conformational states, using selective narrow-band near-infrared irradiation. Monomers of hydroxyacetone (HA) isolated in low temperature argon matrices at 15 K exist exclusively in the conformational ground state Cc. Narrow-band near-infrared vibrational excitation of the first OH...
Matrix-Isolation Study and Ab Initio Calculations of the Structure and Spectra ...
Sharma, Archna; Reva, Igor; Fausto, RuiThe structure of hydroxyacetone (HA) isolated in an argon matrix (at 12 K) and in a neat solid phase (at 12−175 K) was characterized by using infrared (IR) spectroscopy. The interpretation of the experimental results was supported by high-level quantum chemical calculations, undertaken by using both ab initio (MP2) and density functional theory methods. A potential-energy surface scan, carried out at the MP2/6-...
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