摘要Density function theory calculations of frequency-dependent optical rotations [αl]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [α]D. In addition, study of geometry dependence of [α]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental [α]D values yields 60.1°/(dm g/cm3). According to our knowledge, this value has not been achieved until now with any other model.
Abstract：Density function theory calculations of frequency-dependent optical rotations [αl]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [α]D. In addition, study of geometry dependence of [α]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental [α]D values yields 60.1°/(dm g/cm3). According to our knowledge, this value has not been achieved until now with any other model.
Antonio Canal Neto;Francisco Elias Jorge. Calculations of Optical Rotation from Density Functional Theory[J]. 中国物理快报, 2007, 24(5): 1207-1209.
Antonio Canal Neto, Francisco Elias Jorge. Calculations of Optical Rotation from Density Functional Theory. Chin. Phys. Lett., 2007, 24(5): 1207-1209.
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