Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions

Abstract

Benchmarking functionals and basis sets for the computational prediction of molecular properties is usually done on very small model systems. Larger organic molecules containing heavier second row atoms are not...

Silver‐Catalyzed Enantioselective Sulfimidation Mediated by Hydrogen Bonding Interactions

“…Forr easons of availability the absolute configuration of the sulfimides was representatively determined for dextrorotatory product ent-4a.C omparison of experimental and calculated vibrational circular dichroism (VCD) spectra allowed the assignment with high fidelity (see the SI for details). [22,23] The( R)configuration was assigned to compound ent-4a,i ts enantiomer 4ais (S)-configured. Theassignment of the configuration for all other products which were obtained with 1a and which were consistently levorotatory was based on analogy.…”

Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra

“…After filtering these methods by their computational requirements to single out accurate but also cost-efficient methods which can also be applied to larger molecules, If sulfur-containing molecules give insufficient results, higher order polarization functions may be necessary, as described by Scholten et al 112 The good performance of the PBE0 functional 70,83,84 is surprising because it is one of the few parameter-free functionals. Despite the overall good performance of the triple zeta Dunning and Ahlrichs basis sets, they are not included in the foregoing list due to their reduced cost-efficiency.…”

Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study

“…26 For the calculations on the complexes with sulfate, the 6-311G(3df,2pd) basis was used on sulfur as we found polarization functions to be important for an accurate prediction of harmonic SQO stretching frequencies. 27 Other functionals were evaluated as described in the text. Solvent effects were taken into account implicitly by using the integral equation formalism of the polarizable continuum model (IEFPCM) 28 of chloroform.…”