Structure and Vibrational Spectra of 1,3,5-Trimethoxybenzene

Abstract

Inelastic neutron scattering infrared and Raman spectra of the crystalline 1,3,5-trimethoxybenzene were measured and compared with simulated ones by using the Gaussian 98 and DMol3 programs at density functional theory methods. Application of the double numerical plus polarization basis set for the crystalline state within the local density Perdew and Wang (PWC functionals) approximation quite well reproduces the low frequency bands related to the methyl group librational modes, which are very sensitive to molecular interactions. Infrared spectra for the crystalline sample and CCl 4 solution show spectacularly the change of low frequency modes by going from the symmetric D 3h molecules in the gas phase to asymmetric ones in the crystal.

INS spectroscopic study of the 1:1 tetramethylpyrazine (TMP) squaric acid (H2SQ) complex

“…On the other hand, as suggested in [12], we should take into account the influence of charge transfer on the rotational potential. The calculation showed [13] that the TMP cation is characterized by dramatically lower frequency of librational CH 3 modes (see Table 4). The separation of two effects is not possible so far without …”

Physical, Thermal and Spectral Properties of Biofield Treated 1,2,3-Trimethoxybenzene

“…Methoxybenzene derivatives such as anisole (methoxybenzene) and veratrole (1,2-dimethoxybenzene) are widely used in perfumes, insect pheromones, pharmaceuticals [1] and synthesis of organic compounds [2]. 1,2,3-Trimethoxybenzene is an organic compound with excellent physical properties due to its interesting chemical structure [3]. It has been used to study the effect of solvent on photo-induced electron transfer reactions [4].…”