By Jochen Autschbach, Lucia Nitsch-Velasquez (auth.), Ron Naaman, David N Beratan, David Waldeck (eds.)

Time-Dependent Density sensible reaction conception for digital Chiroptical homes of Chiral Molecules, through Jochen Autschbach, Lucia Nitsch–Velasquez, and Mark Rudolph; fresh Theoretical and Experimental Advances within the digital round Dichroisms of Planar Chiral Cyclophanes, by means of Yoshihisa Inoue and Tadashi Mori; G-C content material self sufficient Long-Range cost move via DNA, by means of Kiyohiko Kawai and Tetsuro Majima; move of Chirality for reminiscence and Separation, via Rosaria Lauceri, Alessandro D’Urso, Angela Mammana and Roberto Purrello; Vibrational round Dichroism Spectroscopy four of Chiral Molecules, by means of Guochun Yang and Yunjie Xu; Spin Selective Electron Transmission via Monolayers of Chiral Molecules, through Ron Naaman and Zeev Vager; Chiral regulate of present move in Molecules, by means of Vered Ben-Moshe, David N. Beratan, Abraham Nitzan and Spiros S. Skourtis; Spin-Polarized Electron prompted uneven Reactions in Chiral Molecules, by means of Richard A. Rosenberg

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Table 1 Frequently used acronyms and their definitions Acronym Definition Specific rotation at the sodium D line [a]D AC Absolute configuration B3LYP Three-parameter hybrid GGA functional with 20% HF exchange BHLYP Hybrid GGA functional with 50% HF exchange CC Coupled-cluster theory CCSD Coupled-cluster with singles and doubles CC2 An approximate CCSD method COSMO Conductor-like screening solvation model DFT Density functional theory (E)CD (Electronic) Circular dichroism GGA Generalized gradient approximation in DFT HF Hartree–Fock LDA Local density approximation in DFT MP2 Møller–Plesset second order perturbative correlation method OR Optical rotation ORD Optical rotatory dispersion PCM Polarizable continuum solvation model ROA Raman optical activity TDDFT Time-dependent DFT VCD Vibrational circular dichroism ZPVC Zero-point vibrational corrections Shcherbin and Ruud [116] explored the robustness of several parametrizations of the Coulomb-attenuated B3LYP functional (CAM-B3LYP) for chiroptical response calculations, with rotatory strengths as their main focus.

These data are shown in Fig. 5. It is clearly visible that different solvents can affect the optical rotation and therefore care should be taken when comparing experimental data to gas phase calculations. The magnitude of the OR and the magnitude of its dispersion in Fig. 5 appears to be influenced by a solvent-dependent shift in one or more low lying excitations. However, when interpreting the data one should also keep in mind that solvent– solute interactions may not only affect the excitation energies (the denominators in the SOS expression for the OR, (2)), but also the rotatory strengths of individual excitations (the numerators in the SOS).

20 J. Autschbach et al. Table 1 Frequently used acronyms and their definitions Acronym Definition Specific rotation at the sodium D line [a]D AC Absolute configuration B3LYP Three-parameter hybrid GGA functional with 20% HF exchange BHLYP Hybrid GGA functional with 50% HF exchange CC Coupled-cluster theory CCSD Coupled-cluster with singles and doubles CC2 An approximate CCSD method COSMO Conductor-like screening solvation model DFT Density functional theory (E)CD (Electronic) Circular dichroism GGA Generalized gradient approximation in DFT HF Hartree–Fock LDA Local density approximation in DFT MP2 Møller–Plesset second order perturbative correlation method OR Optical rotation ORD Optical rotatory dispersion PCM Polarizable continuum solvation model ROA Raman optical activity TDDFT Time-dependent DFT VCD Vibrational circular dichroism ZPVC Zero-point vibrational corrections Shcherbin and Ruud [116] explored the robustness of several parametrizations of the Coulomb-attenuated B3LYP functional (CAM-B3LYP) for chiroptical response calculations, with rotatory strengths as their main focus.

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