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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 25^oC 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 25^oC 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 25^oC 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 25^oC 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 25^oC: 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 25^oC 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 25^oC 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 25^oC. 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 25^oC. 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 25^oC 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 25^oC, 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.