Figure 4-2. (a) Absorption and (b) CD spectra of uridine. In the theoretical CD spectrum, the calculated rotational strengths (solid vertical lines) were convoluted with die Gaussian envelopes [Pg.100]

The calculation involves optimization of the molecular structure, computation of vibrational modes (by far the most demanding part computationally), computation of atomic polar and axial tensors and of all the sums leading to dipole and rotational strengths. As the last step, the theoretical VCD curve is simulated by using the empirical values for bandwidths. The quantum chemical part of the calculation [Pg.282]

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