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A Theoretical Study of Spectroscopic Properties of a Hemiacetal by TDDFT Method

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Figure

Table 1. Main structural features (bond length, bond angle, dipole moment)of the optimized geometries in vacuum and in DMSO solvent calculatedwith 6-31+G(d) and 6-31++G(d,p) basis set
Table 2: Variation of ground state energy of the hemiacetal with solvent polarity calculatedat DFT /B3LYP level using two basis sets; the absolute energies include zero-point correction
Table 4: Variation of transition energy of UV absorptionmaximum of 1-methoxy ethanol with solvent polarity
Fig. 1: Formation of (I) hemiacetal by reaction between an aldehyde (RCHO) and an
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