Welcome to the home page of John Bertie,
B.Sc., Ph.D., University of London
Emeritus Professor of Physical Chemistry in the Department of Chemistry at the University of Alberta,
Edmonton, Alberta, Canada T6G 2G2 .
Shown here with Shuliang Zhang.
E-Mail jbertie32@gmail.com
Honorary Member and Fellow
of the Society for Applied Spectroscopy
Past Chairman of Commission
I.5, the Commission on Molecular Structure and Spectroscopy,
of the International Union of Pure and Applied
Chemistry
Research Interests
Research interest lies in
the interpretation of vibrational spectra, and their use for obtaining
information about the structures and the inter- and intra-molecular forces of
the systems studied.
Systems of past interest
have included the high pressure forms of ice, clathrate hydrates, hydrates of
ammonia, hydrogen-bonded gases, and the polymorphic solid phases of simple
organic or inorganic molecular crystals.
Recent emphasis is on the
measurement and analysis of the absolute absorption intensities of infrared
radiation by the different molecular vibrations in neat liquids.
Liquids of interest are
methanol, water, benzene, per- and mono- deutero benzene, chlorobenzene,
toluene, dichloromethane, acetonitrile-h3 and -d3,
carboxylic acids, acetone.
Binary liquid mixtures are
also of interest, specifically chlorobenzene - toluene, chlorobenzene -
benzene, benzene - benzene-d6, acetonitrile - water and methanol - water.
Part of our recent work has
led to the development of secondary infrared intensity standards for liquids.
These have been published by IUPAC in the book Tables of
Intensities for the Calibration of Infrared Spectroscopic Measurements in the
Liquid Phase.
Absorption intensities are
measured from the transmission of infrared light through the liquids, and also
by the attenuated total reflection of infrared light from the surface of a
material of high refractive index in contact with the liquid. The infrared
optical constant spectra, i.e., the infrared real and imaginary refractive
index spectra are calculated from the measurements as the initial intensity
data. The transmission measurements give accurate values directly, and yielded
the intensity standards. The attenuated total reflection measurements are
calibrated with the intensity standards. All infrared measurements are made
with an evacuated Bruker IFS 113V Fourier transform infrared spectrometer.
All infrared intensity
quantities can be calculated from the optical constant spectra, as we have
summarized in Applied Spectroscopy 47, 1100 (1993) and have described in
greater detail in J. Mol. Struct. 324, 157 - 176 (1994).
Digitized Quantitative
Spectra Available
Digitized infrared spectra
of the real and imaginary refractive indices and dielectric constants, and of
the molar absorption coefficient from our work can be downloaded from John Bertie's Download site
Computer Programs
Available
The source files and .EXE
files of the Fortran programs used in our work can be downloaded
from John Bertie's Download
site.
These programs run on a PC from a WIN32 DOS console
Recent Publications:
Book
- J. E. Bertie, C.D. Keefe and R.N. Jones. Tables
of Intensities for the Calibration of Infrared Spectroscopic Measurements
in the Liquid Phase. International Union of Pure and Applied Chemistry
(Blackwell Science Ltd., Oxford, 1995).
Book
Chapters
- J. E. Bertie. Optical Constants, in
Handbook of Vibrational Spectroscopy, J. M. Chalmers and P.R.
Griffiths (Eds), John Wiley & Sons, Ltd., Volume 1, pp. 88-100 (2002)
- J. E. Bertie. Glossary of Terms Used in
Vibrational Spectroscopy, in Handbook of Vibrational Spectroscopy, J. M. Chalmers
and P.R. Griffiths (Eds), John Wiley & Sons, Ltd., Volume 5,
pp.3743-3791 (2002) ,
IUPAC
Commission on Molecular Structure and Spectroscopy
- J. E. Bertie. Specification of Components,
Methods and Parameters in Fourier Transform Spectroscopy by Michelson and
Related Interferometers. Pure and Appl. Chem. 70, 2039-2045 (1998).
- C. J. H. Schutte, J. E. Bertie, P. R.
Bunker, J. T. Hougen, I. M. Mills, J. K. G. Watson and B. P. Winnewisser.
Notations and Conventions in Molecular Spectroscopy: Part 1. General
Spectroscopic Notation. Pure & Appl. Chem. 69, 1633 (1997).
- C. J. H. Schutte, J. E. Bertie, P. R.
Bunker, J. T. Hougen, I. M. Mills, J. K. G. Watson and B. P. Winnewisser.
Notations and Conventions in Molecular Spectroscopy: Part 2. Symmetry
Notation. Pure & Appl. Chem. 69, 1641 (1997).
- J. E. Bertie and Tuan Vo-Dinh. The
Spectroscopy Commissions of the International Union of Pure and Applied
Chemistry. Applied Spectroscopy 50, 12A to 20A (1996).
Research
Publications
- C. Dale Keefe and John E.
Bertie, Liquid-phase Force
Field and Dipole Moment Derivatives with Respect to Internal Coordinates
of Benzene” Spectrochimica Acta Part A, 65A, 638 - 649
(2006)
- C. Dale Keefe and John E.
Bertie, “Dipole moment derivatives with respect to the internal coordinates
of benzene in the liquid and gas phases”. Spectrochimica Acta Part A, 65A, 650 - 658(2006)
- J. E. Bertie, Yoram Apelblat, and C. Dale
Keefe. Infrared Intensities of
Liquids XXV: Dielectric Constants, Molar Polarizablities and Integrated
Intensities of Liquid Toluene at 25oC between 4800 and 4000 cm-1. J. Mol. Struct. 750, 78-93
(2005)
- J. E. Bertie and C. D. Keefe. Infrared
Intensities of Liquids XXIV:
Optical Constants of Liquid Benzene-h6 at 25oC Extended to 11.5 cm-1 and Molar Polarizabilities and Integrated
Intensities of Benzene-h6
between 6200 and 11.5 cm-1. J. Mol. Struct.695-696,
39-57 (2004).
- J. E. Bertie, Y. Apelblat and C. D. Keefe.
Infrared Intensities of Liquids XXIII: Infrared Optical Constants, and
Integrated Intensities of Liquid Benzene-d1 at 25oC between
5000 and 450 cm-1. J. Mol. Struct. 550-551, 135 –
165 (2000).
- J. E. Bertie and K. H. Michaelian.
Comparison of Infrared and Raman Wavenumbers of Neat Molecular Liquids:
Which is the Correct Infrared Wavenumber to Use? J. Chem. Phys. 109,
6764 – 6771 (1998)
- J. E. Bertie and C. D. Keefe. Infrared
Intensities of Liquids XXII: Optical and Dielectric Constants, Molar
Polarizabilities, and Integrated Intensities of Liquid Benzene-d6 at 25oC between
5000 and 450 cm-1. Fresenius J. Anal. Chem. 362,
91-108 (1998)
- J. E. Bertie and S. L. Zhang. Infrared
Intensities of Liquids XXI: Integrated Absorption Intensities of CH3OH,
CH3OD, CD3OH and CD3OD and Dipole Moment
Derivatives of Methanol. J. Mol. Struct. 413-414, 333-363 (1997)
- J. E. Bertie and Z. Lan. Liquid
Water-Acetonitrile Mixtures at 25oC: The Hydrogen-Bonded
Structure Studied through Infrared Absolute Integrated Absorption
Intensities. J. Phys. Chem. B 101, 4111 - 4119 (1997)
- J. E. Bertie. Quantitative Infrared
Intensities of Neat Liquids: Their Measurement and Use. Mikrochimica Acta,
Supplement 14, 15 - 22 (1997)
- J. E. Bertie and Z. Lan. An Accurate
Modified Kramers-Kronig Transformation from Reflectance to Phase Shift on
Attenuated Total Reflection. J. Chem. Phys. 105, 8502 - 8514 (1996).
- J. E. Bertie and Z. Lan. Infrared
Intensities of Liquids XX: The Intensity of the OH Stretching Band of
Liquid Water revisited, and the Best Current Values of the Optical
Constants of H2O(l) at 25oC between 15,000 and 1 cm-1.
Applied Spectroscopy 50, 1047 - 1057 (1996).
- J. E. Bertie and Y. Apelblat. Infrared
Intensities of Liquids XIX: A Simple and Effective Approximate Method for
the Calculation of Infrared Optical Constant Spectra of Liquids from
Transmission Measurements. Applied Spectroscopy 50, 1039 - 1046 (1996).
- J. E. Bertie and Z. Lan. The Refractive
Index of Colourless Liquids in the Visible and Infrared: Contributions
from the Absorption of Infrared and Ultraviolet Radiation and the
Electronic Molar Polarizability Below 20,500 cm-1. J. Chem.
Phys. 103, 10152 - 10161 (1995).
- J. E. Bertie, S. L. Zhang, R. N. Jones, Y.
Apelblat and C. D. Keefe. The Determination and Use of Secondary Infrared
Intensity Standards. Applied Spectroscopy 49, 1821-1825 (1995).
- J. E. Bertie, Z. Lan, R. N. Jones and Y.
Apelblat. Infrared Intensities of Liquids XVIII: Accurate Optical
Constants and Molar Absorption Coefficients Between 6500 and 800 cm-1
of Dichloromethane at 25oC From Spectra Recorded in Several
Laboratories. Applied Spectroscopy 49, 840 - 851 (1995).
- J. E. Bertie, S. L. Zhang and C. D. Keefe.
The Measurement and Use of Absolute Infrared Absorption Intensities of
Neat Liquids. Vibrational Spectroscopy 8, 215 - 229 (1995).
- J. E. Bertie and C. D. Keefe. Comparison of
Infrared Absorption Intensities of Benzene in the Liquid and Gas Phases.
J. Chem. Phys. 101, 4610 - 4616 (1994).
- J. E. Bertie and S. L. Zhang. Infrared
Intensities of Liquids XVII: Infrared Refractive Indices from 8000 to 350
cm-1, Absolute Integrated Absorption Intensities, Transition
Moments and Dipole Moment Derivatives of Methan-d3-ol and
Methanol-d4, at 25oC. J. Chem. Phys. 101, 8364 -
8379 (1994).
- J. E. Bertie, S. L. Zhang, and C. D.
Keefe. Infrared Intensities of Liquids XVI: Accurate Determination of
Molecular Band Intensities from Infrared Refractive Index and Dielectric
Constant Spectra. J. Mol. Struct. 324, 157 - 176 (1994). Note that the
right hand side of Equation 21b in this paper should be multiplied by 3.
- J. E. Bertie and S. L. Zhang. Infrared
Intensities of Liquids XV: Infrared Refractive Indices from 8000 to 350 cm-1,
Absolute Integrated Intensities, Transition Moments and Dipole Moment
Derivatives of Methanol-d, at 25oC. Applied Spectroscopy 48,
176 - 189 (1994).
- J. E. Bertie, R. N. Jones and Y. Apelblat.
Infrared Intensities of Liquids XIV: Accurate Optical Constants and Molar
Absorption Coefficients Between 4800 and 450 cm-1 of
Chlorobenzene at 25oC From Spectra Recorded in Several Laboratories.
Applied Spectroscopy 48, 144 - 159 (1994).
- J.E.Bertie, R.N.Jones, Y. Apelblat and
C.D.Keefe. Infrared Intensities of Liquids XIII: Accurate Optical
Constants and Molar Absorption Coefficients Between 6500 and 435 cm-1
of Toluene at 25oC, From Spectra Recorded in Several
Laboratories. Applied Spectroscopy 48, 127 - 143 (1994).
- W. Fischer, H. H. Eysel, O. F. Nielsen and
J. E. Bertie. Corrections To The Baseline Distortions In The OH-Stretch
Region Of Aqueous Solutions. Applied Spectroscopy 48, 107 - 112 (1994).
This page is
maintained by John Bertie.
Last updated March 6,
2011.