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Douglas McIntosh

Douglas McIntosh

Academic Title: Associate Professor, Teaching Stream

Phone: 416-946-3743

Office: LM 223



My research interests encompass the areas of chemical education, vibrational analysis and group theory-symmetry analysis.

My interests in vibrational analysis focus on the Normal Coordinate analysis of small to medium sized inorganic, coordination and metal cluster compounds of current importance using density-functional molecular orbital computational techniques. The recent publication of my theoretical paper detailing not only the theory of the transformation of force constants from Cartesian Coordinate space into the well-known Wilson-Decius F matrix elements but also the listing of the computer program to perform this transformation has allowed the vibrational results obtained from the Gaussian program to be completely analyzed within the context of the Wilson-Decius FG Matrix Method. Along with Dr. Michael Peterson, I am the coauthor of a series of internationally recognized computer programs which allow for the complete Normal Coordinate analysis of any finite molecule of moderate size within the FG matrix method.

  1. Frisch et al, Gaussian98 Program
  2. Becke, A.D., J. Chem. Phys. 1993, 98, 5648
  3. Lee, C., Yang, W., Parr,G., Phys. Rev. B 1988, 37, 785
  4. Perdew, J. P. and Wang, Y., Phys. Rev. B 1992, 45, 13244
  5. Dunning, T.H. Jr., Hay, P.J., Modern Theoretical Chemistry, Plenum, New York, 1976
  6. Hay, P.J., Wadt, W.R., J. Chem. Phys. 1985, 82, 299
  7. See reference (1) below
  8. Wilson, E.B. Jr., Decius, J.C., Cross, P.C., Molecular Vibrations. McGraw-Hill, New York 1955
  9. Morino, Y., Kuchitsu, K., J. Chem. Phys., 1952, 20, 1809
  10. See reference (5) below

Since 2000 I have been heavily involved in the Research Opportunity Program (ROP – CHM 299) and have supervised the undergraduate research projects of 16 second year students to date. Most of those projects have involved the use of the Gaussian program along with my suite of vibrational analysis programs, mentioned above.

In the field of chemical education I have coauthored several papers dealing with the synthesis and analysis of novel inorganic and coordination compounds which have been incorporated into undergraduate laboratory courses.

Selected Publications

1.  Douglas F. McIntosh, “The Determination of Wilson-Decius F Matrix Elements from
Cartesian Force Constants”, Theor. Chem. Account, 125, 177–184 (2010).

2.  Douglas F. McIntosh, “CART: A computer program for the generation of the Wilson–Decius
F matrix from a Cartesian force constant matrix”, Supplementary Material 2 for (1) above.

3. Peter E. Sues, Kuihua Cai, Douglas F. McIntosh and Robert H. Morris*, “Template Effect
and Ligand Substitution Methods for the Synthesis of Iron Catalysts: A Two Part Experiment
for Inorganic Chemistry”, J. Chem. Educ., 92(2), 378?381 (2015).

4.  Mark J. MacLachlan, Robert W.J. Scott, Geoffrey A. Ozin and Douglas F. McIntosh,
"Self-Assembly of Microporous Thiogermanate Frameworks", J. Chem. Educ., 77, 630 –
632 (2000).

5.  Douglas F. McIntosh and Michael R. Peterson, General Vibrational Analysis Programs for
Personal Computers, 4 FORTRAN computer programs: UMAT, BMAT, ATOM2, FFIT,
Q.C.P.E. Bulletin, Volume 9, Number 3, August 1989, Quantum Chemistry Program
Exchange, Creative Arts Building 181, Indiana University, Bloomington, IN, 47405, U.S.A.

6.  D.F. McIntosh*, K.H. Michaelian* and M.R. Peterson, "A Consistent Derivation of the
Wilson-Decius s Vectors, including new Out-Of-Plane Wag formulae", Can. J. Chem., 56,
1289 - 1295 (1978).

7.  D.F. McIntosh and K.H. Michaelian,

  1. "The Wilson GF Matrix Method of Vibrational Analysis. Part I: General Theory",
    Can. J. Spectrosc., 24, 1 - 10 (1979).
  2. "The Wilson GF Matrix Method of Vibrational Analysis. Part II: Theory and worked
    Examples of the construction of the B Matrix", Can. J. Spectrosc., 24, 35 - 40 (1979).
  3. "The Wilson GF Matrix Method of Vibrational Analysis. Part III: Worked examples of the
    vibrational analysis of CO2 and H2O", Can. J. Spectrosc., 24, 65 - 74 (1979).

8.  Geoffrey A. Ozin* and Douglas F. McIntosh, "Vibrational Properties of Ligand-Free Metal
Clusters: Agn (where n = 3, 4, 5, 6, 7, 12, 13)", J. Phys. Chem., 90, 5756 - 5761 (1986).