NDLI: Vibrational circular dichroism in ephedra molecules. Experimental measurement and <i>ab initio</i> calculation

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Faraday Discussions Vol -197

Faraday Discussions Vol -99

Front cover

Contents pages

Introductory lecture. The theoretical background to vibrational optical activity

Comparison of IR and Raman forms of vibrational optical activity

Recent developments in Raman optical activity instrumentation

Intramolecular energy transfer and vibrational redistribution in chiral molecules: experiment and theory

Vibrational circular dichroism of the OH-stretching vibration in 2,2′-dihydroxy-1,1′-binaphthyl

General discussion ( Faraday Discussions Vol -99 )

Theoretical calculation of vibrational circular dichroism spectra

Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals

Vibrational circular dichroism in ephedra molecules. Experimental measurement and ab initio calculation

Structural determinations using vibrational Raman optical activity: from a single peptide group to β-turns

Vibrational Raman optical activity calculations using London atomic orbitals

Understanding normal modes of proteins

General discussion ( Faraday Discussions Vol -99 )

Vibrational Raman optical activity of biopolymers

IR circular dichroism of turns in small peptides

Contributions of tryptophan side chains to the circular dichroism of globular proteins: exciton couplets and coupled oscillators

Empirical studies of protein secondary structure by vibrational circular dichroism and related techniques. α-Lactalbumin and lysozyme as examples

Quantitative analysis of vibrational circular dichroism spectra of proteins. Problems and perspectives

General discussion ( Faraday Discussions Vol -99 )

Vibrational circular dichroism measurements of ligand vibrations in haem and non-haem metalloenzymes

Consequences of chirality in second-order non-linear spectroscopy at surfaces

Reflective optical activity

Electric-field optical activity, Rayleigh optical activity and the measurement of superpositions of chiral amplitudes

Two-group Raman optical activity revisited

General discussion ( Faraday Discussions Vol -99 )

Summary and forward look

List of posters

List of participants

Index of contributors

General Discussions of the Faraday Society/Faraday Discussions of the Chemical Society

Vibrational circular dichroism in ephedra molecules. Experimental measurement and ab initio calculation

Content Provider	Royal Society of Chemistry (RSC)
Author	Ragunathan, N. Alexander, Susan Freedman, Teresa B.
Copyright Year	1994
Abstract	Vibrational circular dichroism (VCD) spectra in the OH- and NH-stretching regions have been measured for six pharmaceutical molecules in the ephedra class, (1S,2R)-norephedrine, (1), (1S,2S)-norpseudoephedrine (2), (1S,2R)-ephedrine (3), (1S,2S)-pseudoephedrine (4), (1S,2R)-N-methylephedrine (5) and (1S,2S)-N-methylpseudoephedrine (6), all in dilute C2Cl4 solution. Ab initio calculations of geometries and vibrational frequencies for a number of conformers of 1 to 6 have been carried out. The recently developed locally distributed origin gauge model for VCD was used to calculate VCD spectra of the conformers for each drug. This ground-state ab initio model, which does not require sum-over-states, magnetic field perturbation or localized molecular orbitals, has been found to give good agreement with experiment in this frequency region. Composite spectra obtained from weighted averages of the calculated conformer spectra agree within a factor of two with observed IR and VCD intensities for five of the ephedra drugs. For (1S,2S)-pseudoephedrine, the discrepancy between experiment and calculation has been interpreted in terms of a coupled-oscillator effect absent in the other molecules.
Starting Page	131
Ending Page	149
Page Count	19
File Format	PDF
ISSN	13596640
Volume Number	99
Journal	Faraday Discussions
DOI	10.1039/FD9949900131
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Vibrational circular dichroism Video CD Ephedra Phenylpropanolamine Cathine Ephedrine Pseudoephedrine N-Methylephedrine N-Methylpseudoephedrine Ab initio Ab initio quantum chemistry methods Magnetic field Localized molecular orbitals
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Stability studies of amphetamine and ephedrine derivatives in urine.

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields

Hydrogen bonding in protein circular dichroism calculationsq

Ab Initio Simulations of the Vibrational Circular Dichroism of Coupled Peptides

An intermediate state in gelation as revealed by vibrational circular dichroism spectroscopy

Chiral separation of ephedrine isomers by capillary electrophoresis using bovine serum albumin as a buffer additive.

Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy

Vibrational circular dichroism and ab initio structure elucidation of an aromatic foldamer.

Vibrational circular dichroism of the OH-stretching vibration in 2,2′-dihydroxy-1,1′-binaphthyl

Vibrational circular dichroism in ephedra molecules. Experimental measurement and ab initio calculation

Similar Documents

Stability studies of amphetamine and ephedrine derivatives in urine.

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields

Hydrogen bonding in protein circular dichroism calculationsq

Ab Initio Simulations of the Vibrational Circular Dichroism of Coupled Peptides

An intermediate state in gelation as revealed by vibrational circular dichroism spectroscopy

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Vibrational circular dichroism in ephedra molecules. Experimental measurement and ab initio calculation