In this chapter, new developments and main applications of vibrational circular dichroism (VCD) spectroscopy reported in the last 5 years are described. This includes the determinations of absolute configurations of chiral molecules, understanding solvent effects and modeling solvent–solute explicit hydrogen bonding networks using induced solvent chirality, studies of transition metal complexes and their peculiar and enormous intensity enhancements in VCD spectra, investigations of conformational preference of chiral ligands bound to gold nano particles, and two new advances in applying matrix isolation VCD spectroscopy to flexible, multi-conformational chiral molecules and complexes, and in development of femtosecond laser based VCD instruments for transient VCD monitoring. A brief review of the experimental techniques and theoretical methods is also given. The purpose of this chapter is to provide an up-to-date perspective on the capability of VCD to solve significant problems about chiral molecules in solution, in thin film states, or on surfaces.

Vibrational Circular Dichroism Spectroscopy of Chiral Molecules

Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules, by Jochen Autschbach, Lucia Nitsch-Velasquez, and Mark Rudolph * Recent Theoretical and Experimental Advances in the Electronic Circular Dichroisms of Planar Chiral Cyclophanes, by Yoshihisa Inoue and Tadashi Mori * G-C Content Independent Long-Range Charge Transfer Through DNA, by Kiyohiko Kawai and Tetsuro Majima * Transfer of Chirality for Memory and Separation, by Rosaria Lauceri, Alessandro D'Urso, Angela Mammana and Roberto Purrello * Vibrational Circular Dichroism Spectroscopy 4 of Chiral Molecules, by Guochun Yang and Yunjie Xu * Spin Selective Electron Transmission Through Monolayers of Chiral Molecules, by Ron Naaman and Zeev Vager * Chiral Control of Current Transfer in Molecules, by Vered Ben-Moshe, David N. Beratan, Abraham Nitzan and Spiros S. Skourtis * Spin-Polarized Electron Induced Asymmetric Reactions in Chiral Molecules, by Richard A. Rosenberg

Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures

Two sets of diastereomers of pentacoordinate spirophosphoranes separately derived from l -valine (or d -valine) and l -leucine (or d -leucine) were synthesized, isolated, and structurally characterized both in the solid state (X-ray crystallography and solid-state CD spectroscopy) and in the solution (1H NMR). The Λ and Δ absolute configurations of a pair of enantiomers 3a and 4a with distorted trigonal bipyramids (TBPs) geometry are directly determined by X-ray diffraction analysis, respectively. The chiral-at-phosphorus features of the related diastereomers were correlated with their solid-state CD and 1H NMR spectra.

Stereochemistry of chiral pentacoordinate spirophosphoranes correlated with solid-state circular dichroism and 1H NMR spectroscopy

Two pairs of enantiomers of stable chiral pentacoordinate spirophosphoranes with two bonds from the amino and two bonds from the carboxyl groups of amino acids have been synthesized and analysed. The results show that differences in chirality at phosphorus are linked to distinct differences in physical properties.

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Chirality at phosphorus in pentacoordinate spirophosphoranes: stereochemistry by X-ray structure and spectroscopic analysis

The first successful crystal structures of biorelevant nucleoside and carbohydrate-based phosphoranes are reported. Employing thymidine, a nucleotidyl phosphorane was synthesized in 90% yield and was shown by X-ray analysis to possess a trigonal bipyramidal geometry. With the use of 1,2-O-isopropylidene-alpha-d-glucofuranose, a carbohydrate-based phosphorane was formed and similarly found to have a trigonal bipyramidal geometry. NMR studies demonstrated the existence of isomerism in solution associated with the nucleotidyl phosphorane and rapid exchange for the carbohydrate-based phosphorane. The geometrical representations reported here are expected to have significant applications associated with active site mechanisms of phosphoryl transfer enzymes, for example, in DNA, RNA, c-AMP, and others.

Biologically relevant phosphoranes: structural characterization of a nucleotidyl phosphorane.

Pentacoordinated phosphoranes containing valine or iso-leucine residue (2-phenyl-2,75-spiro[1,3,2-phenanthrodioxaphosphole-2,2′-1,3,2-oxazaphospholan]-5′-one) were synthesized through sequential two-step reactions, whereby the reaction products of phenyldichlorophosphine with N,O-bis(trimethylsilyl)valine or iso-leucine were followed by the addition of phenanthrenequione, and the crystals of 4a and 4b were obtained from benzene and hexane mixed solution. The x-ray structure of the crystals 4a and 4b revealed that they are distorted TBP, exhibiting RP absolute configuration. The 31P NMR spectra showed that the SP diastereomer could transfer into the other one RP that came out from the solution during crystallization. Correspondingly, when it was dissolved in solvents the RP diastereomer transferred into the other one SP, and the pair of diastereomers changed each other in solution at room temperature through a phosphonium carboxylate zwitterions intermediate. The work was supported by the National Natural ...

Synthesis, Crystal Structure, and Diastereomeric Transfer of Pentacoordinated Phosphoranes Containing Valine or Iso-Leucine Residue

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Synthesis, Crystal Structure, and Diastereomeric Transfer of Pentacoordinated Phosphoranes Containing Valine or Iso-Leucine Residue