Abstract
The ground state rotational spectrum of isochroman (3,4-dihydro-1H-2-benzopyran, C9H10O) has been studied by using a pulsed jet Fourier transform microwave spectrometer in the range of 5-20 GHz, complemented with theoretical calculations. Accurate spectroscopic parameters including rotational and centrifugal distortion constants were determined for the parent species and all mono-substituted 13C isotopologues in natural abundance, which allow the determination of the accurate geometry of the carbon skeleton. The semi-experimental structure was evaluated by taking into account the vibrational corrections calculated from the B3LYP-D3(BJ)/6-311++G(d,p) anharmonic force field. The electrostatic potential surface above the benzene ring with different saturated cycles (n = 3-7) has been calculated at the MP2/6-311++G(d,p) level, implying that the electron withdrawing effect of electronegative O and N atoms can be transferred from the adjacent saturated ring to the benzene ring.
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