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Calculations of Optical Rotation from Density Functional Theory |
| Antonio Canal Neto;Francisco Elias Jorge |
| Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria, ES, Brazil |
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| Cite this article: |
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Antonio Canal Neto, Francisco Elias Jorge 2007 Chin. Phys. Lett. 24 1207-1209 |
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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.
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| Keywords:
31.15.Ew
33.55.Ad
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Received: 18 December 2006
Published: 23 April 2007
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