Abstract
Two new spirocompounds have been obtained by two different routes. Compound A1 was prepared in a solution of TEAF to connect the trimethoxybenzyl unit with the dioxaspirounit by a single bond. However, Compound A2 was prepared in ethanol to join the trimethoxybenzyl unit with the dioxaspirounit by a double bond. The result of X-ray single-crystal diffraction verifies the two compounds are both the monoclinic systems, space group P21/n (A1) and P21/c (A2). 1D-chained structure was formed by C(1)−H(1A)···O(4) intermolecular hydrogen bonds in A1. However, a 2D frame-work was obtained by C(8)−H(8C)···O(5) hydrogen bonds in A2. The DFT optimized geometric structures with the B3LYP/6–31 G (d, p) basis set are in accord with those crystallographic studies. The experimental and theoretical vibrational frequencies and electronic spectra of A1 and A2 have been investigated. In addition, MEP, NBO and thermodynamic properties have also been studied.
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