Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine

Samuel J. Webb; Trevor J. Dines; John Tomkinson

doi:10.1016/j.vibspec.2011.06.002

Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine

Samuel J. Webb, Trevor J. Dines, John Tomkinson

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The surface modifier cinchonidine and its diastereomer cinchonine have been investigated and their vibrational spectra assigned, below 1000 cm(-1). Scaled OFT ab initio calculations with PED assignments were in good agreement with neutron and optical vibrational spectroscopy. 4-Quinolinol, and quinuclidine hydrochloride were used as model compounds and their eigenvectors were compared with those of the parent molecules to aid in the assignments. This is the first low frequency assignment attempted on these systems and extends our understanding of the vibrations of the enantioselective promoters into regions not normally exploited by conventional spectroscopy. (C) 2011 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	116-125
Number of pages	10
Journal	Vibrational Spectroscopy
Volume	57
Issue number	1
DOIs	https://doi.org/10.1016/j.vibspec.2011.06.002
Publication status	Published - 16 Sept 2011

Keywords

Vibrational spectroscopy
Neutron scattering
Quantum calculations
Potential energy distribution
Quniuclidine hydrochloride
4-Quinolinol
DENSITY-FUNCTIONAL THEORY
SPECTRA
HYDROGENATION
NAPHTHALENE
PLATINUM

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10.1016/j.vibspec.2011.06.002

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title = "Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine",

abstract = "The surface modifier cinchonidine and its diastereomer cinchonine have been investigated and their vibrational spectra assigned, below 1000 cm(-1). Scaled OFT ab initio calculations with PED assignments were in good agreement with neutron and optical vibrational spectroscopy. 4-Quinolinol, and quinuclidine hydrochloride were used as model compounds and their eigenvectors were compared with those of the parent molecules to aid in the assignments. This is the first low frequency assignment attempted on these systems and extends our understanding of the vibrations of the enantioselective promoters into regions not normally exploited by conventional spectroscopy. (C) 2011 Elsevier B.V. All rights reserved.",

keywords = "Vibrational spectroscopy, Neutron scattering, Quantum calculations, Potential energy distribution, Quniuclidine hydrochloride, 4-Quinolinol, DENSITY-FUNCTIONAL THEORY, SPECTRA, HYDROGENATION, NAPHTHALENE, PLATINUM",

author = "Webb, {Samuel J.} and Dines, {Trevor J.} and John Tomkinson",

year = "2011",

month = sep,

day = "16",

doi = "10.1016/j.vibspec.2011.06.002",

language = "English",

volume = "57",

pages = "116--125",

journal = "Vibrational Spectroscopy",

issn = "0924-2031",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine

AU - Webb, Samuel J.

AU - Dines, Trevor J.

AU - Tomkinson, John

PY - 2011/9/16

Y1 - 2011/9/16

N2 - The surface modifier cinchonidine and its diastereomer cinchonine have been investigated and their vibrational spectra assigned, below 1000 cm(-1). Scaled OFT ab initio calculations with PED assignments were in good agreement with neutron and optical vibrational spectroscopy. 4-Quinolinol, and quinuclidine hydrochloride were used as model compounds and their eigenvectors were compared with those of the parent molecules to aid in the assignments. This is the first low frequency assignment attempted on these systems and extends our understanding of the vibrations of the enantioselective promoters into regions not normally exploited by conventional spectroscopy. (C) 2011 Elsevier B.V. All rights reserved.

AB - The surface modifier cinchonidine and its diastereomer cinchonine have been investigated and their vibrational spectra assigned, below 1000 cm(-1). Scaled OFT ab initio calculations with PED assignments were in good agreement with neutron and optical vibrational spectroscopy. 4-Quinolinol, and quinuclidine hydrochloride were used as model compounds and their eigenvectors were compared with those of the parent molecules to aid in the assignments. This is the first low frequency assignment attempted on these systems and extends our understanding of the vibrations of the enantioselective promoters into regions not normally exploited by conventional spectroscopy. (C) 2011 Elsevier B.V. All rights reserved.

KW - Vibrational spectroscopy

KW - Neutron scattering

KW - Quantum calculations

KW - Potential energy distribution

KW - Quniuclidine hydrochloride

KW - 4-Quinolinol

KW - DENSITY-FUNCTIONAL THEORY

KW - SPECTRA

KW - HYDROGENATION

KW - NAPHTHALENE

KW - PLATINUM

U2 - 10.1016/j.vibspec.2011.06.002

DO - 10.1016/j.vibspec.2011.06.002

M3 - Article

SN - 0924-2031

VL - 57

SP - 116

EP - 125

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

IS - 1

ER -

Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine

Abstract

Keywords

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