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Vibrational Raman optical activity (ROA) spectra were calculated under off‐resonance, near‐resonance, and at‐resonance conditions for
(A) and under off‐resonance conditions for
(B) using a new driver software for calculating the ROA intensities from complex (damped) time‐dependent linear response Kohn‐Sham theory. The off‐resonance spectra of A and B show many similarities...
The charged, electroactive bipyridine‐helicene‐ruthenium(III) complex [4].+,PF6− has been prepared from 3‐(2‐pyridyl)‐4‐aza[6]helicene and a Ru‐bis‐(β‐diketonato)‐bis‐acetonitrile precursor (β‐diketonato: 2,2,6,6‐tetramethyl‐3,5‐heptanedionato). Its chiroptical properties (electronic circular dichroism and optical rotation) were studied both experimentally and theoretically and suggest the presence...
New carbo[6]helicene derivatives grafted with π‐conjugated cyano‐phenyl arms were synthesized in enantiopure forms and their π‐conjugation examined by UV–vis spectroscopy. The influence of the π‐conjugation on the circular dichroism spectra and molar rotations is discussed based on comparing experimental data with results from quantum‐chemical calculations. The results highlight the fact that increasing...
The optical rotation of natural amino acids becomes more positive when the medium is changed from approximately neutral to strongly acidic (Clough–Lutz–Jirgensons (CLJ) effect). In this work, it is shown by time–dependent density functional computations that the effect can be generalized to other α–substituted chiral carboxylic acids. The physical origin of the generalized CLJ effect is similar to...
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