CURRICULUM VITAE

 

Robert George Archibald Remington Maclagan

 

Tertiary Education :

University of Western Australia: Weatherburn Prize in Mathematics, Lady James Prize in Science (Physics) (1962), Jean Rogerson Prize in Science (1963), B.Sc (Hons) in Physical and Inorganic Chemistry (1966).

Australian National University : Ph.D in Theoretical Chemistry (1969)

Distinctions/Honours :

1969-70 Postdoctoral Fellow, Mathematical Institute, Oxford on A.N.U. Postdoctoral Fellowship.

1970-71 Postdoctoral Research Associate, Johns Hopkins University .

1978 Visiting Assoc. Prof. of Chemistry, University of California , Santa Barbara .

1982 Fellow of the New Zealand Institute of Chemistry

1985 Visiting Professor of Chemistry, University of California , Berkeley .

1995-96 Visiting Research Associate, Department of Chemistry, Rice University , Houston

 

Employment Record :

 

1972 Visiting Lecturer in Chemistry, University of Canterbury .

1972 Lecturer in Chemistry, University of Canterbury .

1975 Senior Lecturer in Chemistry, University of Canterbury .

1981 and 1989 Senior Lecturer (above bar) in Chemistry, University of Canterbury

1997- Associate Professor in Chemistry, University of Canterbury

2004- Visiting Professor in Chemistry, Duke University

 

 

Contact Details:

 

Telephone: +64 3 364 2456

Fax: +64 3 364 2110

EMail: robert.maclagan@canterbury.ac.nz

 

PUBLICATIONS - R.G.A.R. MACLAGAN

 

Articles/papers in refereed scholarly journals

 

1. Craig, D.P. & Maclagan, R.G.A.R. d orbitals in excited configurations of chlorine. J. Chem. Soc., 1970, A: 1431-1439.

 

2. Maclagan, R.G.A.R. Orbital modification by the coulomb field of ligand atoms of later second row elements in perfect pairing valence states. J. Chem. Soc., 1971, A: 222-226.

 

3. Maclagan, R.G.A.R. The perfect pairing valence states of some later second row elements. J. Chem. Soc., 1970, A: 2992-2999.

 

4. Maclagan, R.G.A.R. A new approach to the definition of the effective atomic-charge calculated from molecular wave functions. Chem. Phys. Letters, 1971, 8: 114-116.

 

5. Maclagan, R.G.A.R. The definition of bond order in π-electron theory. Molecular Physics, 1971, 22: 821-830.

 

6. Maclagan, R.G.A.R. & Schnuelle, G.W. Valence-bond studies of AH 2 molecules I. BeH 2 . J. Chem. Phys., 1971, 55: 5431-5435.

 

7. Maclagan, R.G.A.R. 4s Orbitals in phosphorus. J. Chem. Soc. Faraday Transactions II, 1972, 68: 1117-1120.

 

8. Maclagan, R.G.A.R. & Todd, H.D. Valence-bond studies of AH 2 molecules III": A comparison of molecular orbital and valence-bond calculations on CH 2 . Theor. Chim. Acta, 1974, 34: 19-29.

 

9. Dunbar , I.H., Maclagan, R.G.A.R. & Parr, R.G. Concerning atomic radii. J. Molec. Struct., 1974, 23: 121-129.

 

10. Griffiths , R.L., Maclagan, R.G.A.R. & Phillips, L.F. Molecular orbital studies of dinitrogen tetroxide and related molecules. Chemical Physics, 1974, 3: 451-462.

 

11. Maclagan, R.G.A.R. Single-centre molecular orbital calculations on third-row hydrides - SeH 2 and HBr. Aust. J. Chem., 1975, 28: 927-931.

 

12. Butcher, R.J., Gunz, H.P., Maclagan, R.G.A.R., Powell, H.K.J., Wilkins, C.J. & Yong Shim Hian. The infrared spectra and configurations of some molybdenum(VI) dioxydihalide complexes. J. Chem. Soc. ( Dalton ) , 1975, 1223-1227.

 

13. Maclagan, R.G.A.R. Valence-bond studies on BH 3 . Molec. Phys., 1976, 31: 1783-1787.

 

14. Maclagan, R.G.A.R. & Schnuelle, G.W. Valence-bond studies of AH 2 molecules II: minimal STO basis set calculations of H 2 O. Theor. Chim. Acta, 1977, 46: 165-172.

 

15. Doonan, I.J. & Maclagan, R.G.A.R.   Molecular orbital calculations on dinitrogen trioxide N 2 O 3 . Aust. J. Chem., 1977, 30: 2613-2619.

 

16. Maclagan, R.G.A.R. Valence-bond studies on CH 4 . Molec. Phys., 1978, 35: 1343-1347.

 

17. Doonan, I.J. & Maclagan, R.G.A.R. Valence-bond studies of AH 2 Molecules IV: a comparison of minimal basis set calculations of H 2 O and H 2 S. Theor. Chim. Acta, 1978, 50: 87-91.

 

18. Maclagan, R.G.A.R. Model calculations on base-pair interactions in DNA. Aust. J. Chem., 1979, 32: 1635-1641.

 

19. Maclagan, R.G.A.R. Symmetry, ionic structures and d orbitals in SF 6 . J. Chem. Educ., 1980, 57: 428-429.

 

20. Maclagan, R.G.A.R. & Mitchell, M.J. Pattern recognition and interpretation of nucleoside mass spectra. Aust. J. Chem., 1980, 33: 1401-1408.

 

21. Maclagan, R.G.A.R. Valence-bond studies on NH 3 and PH 3 . Molec. Phys., 1980, 41: 1471-1481.

 

22. Maclagan, R.G.A.R. Valence-bond studies of alkaline earth oxides: BeO and MgO. Chem. Phys. Letters, 1981, 82: 501-504.

 

23. Maclagan, R.G.A.R. The inclusion of 3d orbitals in hybrid orbitals - a valence-bond study on NH 3 . Chem. Phys. Letters, 1982, 90: 322-324.

 

24. Abrahamson, J. & Maclagan, R.G.A.R. Theoretical studies of interstitials in graphite. Carbon, 1984, 22: 291-195.

 

25. House, D.A. & Maclagan, R.G.A.R. Anionopentaaminecobalt(III) complexes with polyamine ligands. 19   Computer simulated transition states for dissociative aquation reactions. Aust. J. Chem., 1984, 37: 239-248.

 

26. Jans, R. & Maclagan, R.G.A.R. Valence-bond studies on SiH 3 " Aust. J. Chem., 1984, 37: 2159-2164.

 

27. Maclagan, R.G.A.R. & Kirtman, B. Factors determining bond angles from a classical valence-bond perspective. Covalent structure of H 2 O. Theor. Chim. Acta., 1985, 68: 407-417.

 

28. Scuseri, .E., Duran, M., Maclagan, R.G.A.R. & Schaefer, H.F. The halocarbenes CHF, CHCl, CHBr: geometries, singlet-triplet separations and vibrational frequencies. J. Amer. Chem. Soc., 1986, 108: 3248‑3253.

 

29. Harcourt, R.D., Skrezenek, F.L. & Maclagan, R.G.A.R. Non-empirical valence-bond studies at the origin of the antiferromagnetiom of Cu(II) carboxylate dimers. J. Amer. Chem. Soc., 1986, 108: 5403-5408.

 

30. Maclagan, R.G.A.R. & Simpson, R.W. Valence-bond calculations on N 2 and isoselectronic species. Intl. J. Quantum Chem., 1987, 31: 463-470.

 

31. Harrison, J.A., Maclagan, R.G.A.R. & Whyte, A.R. The structure and vibrational frequencies of NH 2 NO. Chem Phys. Lett., 1986, 130: 98-102.

 

32. Simpson, R.W., Maclagan, R.G.A.R. & Harland, P.W.  Ab-initio calculations of the mobility of F - in Helium. J. Phys. B, 1987, 20: 2723-2732.

 

33. Harrison, J.A., Maclagan, R.G.A.R. & Whyte, A.R. The structures, energies and vibrational frequencies of intermediates and transition states in the reaction of NH 2 and NO. J. Phys. Chem., 1987, 91: 6683-6686.

 

34. Harland, P.W. & Maclagan, R.G.A.R. The structure and energetics of the C 3 N + ion. J. Chem. Soc. Faraday. Trans 2, 1987, 83: 2133-2137.

 

35. Maclagan, R.G.A.R. Valence-bond calculations on CIF 3 . Aust. J. Chem., 1988, 41: 527-533.

 

36. Simpson, R.W., Maclagan, R.G.A.R. & Harland., P.W. Interaction potentials and mobility calculations for the HeO + system. J. Chem. Phys., 1987, 87: 5419-5424.

 

37. Harland, P.W., Maclagan, R.G.A.R. & Simpson, R.W. The dependence of zero-field ion-mobilities on well depth e and minimum position rm on the ion-neutral interaction potential. Aust. J. Phys., 1988, 41: 545-548.

 

38. Harrison , J.A. & Maclagan, R.G.A.R. The structures, energies and vibrational frequencies of BHNO species. Chem. Phys. Lett., 1988, 146: 243-248.

 

39. Grice, S.T., Harland, P.W., Maclagan, R.G.A.R. & Simpson, R.W. Ab. initio calculation of the mobility of C + ( 2 P) and C + ( 4 P) in helium. Int. J. Mass Spectrom. Ion Phys., 1989, 87: 181-186.

 

40. Harland, P.W., Maclagan, & Simpson, R.W.   Ab-initio HeF + ( 3 ∑, 3 ∏) interaction potentials and calculations of the mobility of F + ( 3 P) and F - ( 1 S) in helium. J. Chem. Soc. Faraday Trans 2, 1988, 84: 1847-1853.

 

41. Harland, P.W., Maclagan, R.G.A.R. & Schaefer, H.F. Structures and Energies of C 2 NH 2 + Isomers. J. Chem. Soc. Faraday Trans 2, 1989, 85: 187-193.

 

42. Simpson, R.W., Harland, P.W., Maclagan, R.G.A.R., Smith, D. & Adams, N.G. Theoretical calculations of the HeB + interaction potential and the mobility of B + in helium. Int. J. Mass Spectrom. Ion Phys., 1989, 90: 193-196.

 

43. Harrison , J.A. & Maclagan, R.G.A.R. Ab-initio potential energy surfaces of the reaction of BH 2 with NO. Chem. Phys. Lett., 1989, 155: 419-422.

 

44. Coxon, J.M., Maclagan, R.G.A.R., McDonald, D.Q. & Steel, P.J.   Facial differentiation in diels alder reactions to dissymmetric cyclohexa-1,3-dienes. J. Org. Chem., 1991, 56: 2542-2549.

 

45. Harrison , J.A. & Maclagan, R.G.A.R. Ab-initio potential energy surfaces of the reactions of NH with NO and NO 2 . J. Chem. Soc. Faraday, 1990, 21: 3519-3523.

 

46. Coxon, J.M.   , Grice, S.T., Maclagan, R.G.A.R. & McDonald, D.Q. An ab-initio C s transition state for the diels-alder reaction of acetylene and butadiene. J. Org. Chem., 1990, 55: 3804-3807.

 

47. Maclagan, R.G.A.R. The structure and energies of C 2 H 2 P + isomers. Chem. Phys. Lett., 1989, 163: 349-353.

 

48. Maclagan, R.G.A.R. A theoretical study of the proton affinity of some phosphorus compounds. J. Phys. Chem., 1990, 94: 3373-3376.

 

49. Petrie, S. Knight, J.S., Freeman, C.G., Maclagan, R.G.A.R., McEwan, M.J. & Sudkeaw, P. The proton affinity and selected ion-molecule reactions of diacetylene. Int. J. Mass Spectrom. Ion. Phys., 1991, 105: 43-54.

 

50. Grice, S.T., Harland, P.W., Harrison , J.A., Maclagan, R.G.A.R. & Simpson, R.W. Experimental measurements and theoretical calculations of the mobility of the N + ion in helium. Int. J. Mass Spectrom. Ion. Phys., 1991, 107: 215-224.

 

51. Maclagan, R.G.A.R. A theoretical study of the ionisation potential and appearance potential of CF 3 + . J. Molec. Struct. (Theochem.), 1991, 235: 21-24.

 

52. Maclagan, R.G.A.R. The proton affinity of C 3 H 2 . J. Molec. Struct. (Theochem.), 1992, 258: 175-178.

 

53. Maclagan, R.G.A.R & Sudkeaw, P. Ionisation potential and proton affinity of C 2 S and C 3 S. Chem. Phys. Lett., 1992, 194: 147-151.

 

54. Burritt, A., Maclagan, R.G.A.R. & Morrison, M.R. A valence-bond study of the dipole moment of CO. J. Molec. Struct. (Theochem.), 1992, 261: 63-67.

 

55. Gric, .T., Harland, P.W. & Maclagan, R.G.A.R. Calculation of the potential energy surface of Li + + N 2 . Chem. Phys., 1992, 165: 73-87.

 

56. Meads, R.F., Maclagan, R.G.A.R. & Phillips, L.F. Kinetics, energetics and dynamics of the reactions of CN with NH 3 and ND 3 . J. Phys. Chem., 1993, 97: 3257-3265.

 

57. Viehland, L.A. , Grice, S.T., Maclagan, R.G.A.R & Dickinson, A.S. Transport coefficients for lithium ions in nitrogen gas: a test of the Li + -N 2 interaction potential. Chem. Phys., 1992, 165: 11-19.

 

58. Smith , S.C. , Wilson , P.F., Sudkeaw, P., Maclagan, R.G.A.R., McEwan, M.J., Anicich, G. & Huntress, W.T. Statistical modelling of capture, association and exit channel dynamics in the CH 3 + /CH 3 CN System. J. Chem. Phys., 1993, 98: 1944-1956.

 

59. Maclagan, R.G.A.R. The proton affinity of CNO. J. Phys. Chem., 1993, 97: 4614-4615.

 

60. Maclagan, R.G.A.R. & Sudkeaw, P. Ab initio study of C n O, C n O + , and C n HO + Species. J. Chem. Soc. Faraday Transactions, 1993, 89: 3325-3329.

 

61. Grice, S.T., Harland, P.W. & Maclagan, R.G.A.R. The potential energy surface of Li + –CO. J. Chem. Phys., 1993, 99: 7619-7630.

 

62. Grice, S.T., Harland, P.W. & Maclagan, R.G.A.R. Cross sections and transport numbers of Li + + CO. J. Chem. Phys., 1993, 99: 7631-7637.

 

63. Butts, C.P., Calvert, J.L., Eberson, L., Hartshorn, M.P., Maclagan, R.G.A.R. & Robinson, W.T. Photochemical nitration by tetranitromethane. XIV. The formation of 1,3-dipolar nitro addition products from the photochemical reaction of 1,2-dimethyl-naphthalene and tetranitromethane. Aust. J. Chem., 1994, 47: 1087-1096.

 

64. Calvert, J.L., Eberson, L., Hartshorn, M.P., Maclagan, R.G.A.R. & Robinson, W.T. Photochemical nitration by tetranitromethane. XVI. The regiochemistry of adduct formation in the photochemical reaction of 1,8-dimethylnaphthalene and tetranitromehtane; Thermal 1,3-dipolar nitro addition reactions. Aust. J. Chem., 1994, 47: 1211-1222.

 

65. Calvert, J.L., Eberson, L., Hartshorn, M.P., Maclagan, R.G.A.R. & Robinson, W.T. Photochemical nitration by tetranitromethane XVII. The regiochemistry of adduct formation in the photochemical reaction of 1-methylnaphthalene and tetranitromethane. Aust. J. Chem., 1994, 47: 1591-1604.

 

66. Maclagan, R.G.A.R., McEwan, M.J. & Scott, G.B.I. Ab initio calculations related to the formation of propynal and propadienone in interstellar clouds. Chem. Phys. Letters, 1995, 240: 185-192.

 

67. Scott, G.B.I., Fairley, D.A., Freeman, C.G., Maclagan, R.G.A.R. & McEwa, M.J. The association reaction C 2 H 3 + + CO and interstellar propynal. Int. J. Mass Spectrom. Ion. Phys., 1995, 149: 251-255.

 

68. Grice, S.T., Harland, P.W., Maclagan, R.G.A.R. & Thompson, A.E. Ab initio calculation of gas phase ion mobilities of third period atomic ions in helium. J. Chem. Soc. Faraday Transactions, 1995, 91: 4355-4361.

 

69. Fairley, D.A., Scott, G.B.I., Freeman, C.G., Maclagan, R.G.A.R. & McEwan, M.J. Ion-molecule association of H 3 O + + C 2 H 2 : interstellar CH 3 CHO. J. Chem. Soc. Faraday Transactions, 1996, 92: 1305-1309.

 

70. Burritt, A., Coxon, J.M. & Maclagan, R.G.A.R. Studies of proton addition to exo- and endo-tricyclo[3.2.1.0 2,4 ]octane. Tetrahedron, 1995, 51: 1157-11572.

 

71. Vallance, C., Maclagan, R.G.A.R. & Phillips, L.F. Numerical study of the reaction of CN with O 2 . Chem. Phys. Letters 1996, 250: 59-65.

 

72. Hack, M.D., Maclagan, R.G.A.R., Scuseria, G.E. & Gordon, M.S. An ab initio study of TiC: a comparison of different levels of theory including density functional methods. J. Chem. Phys., 1996, 104: 6628-6630.

 

73. Viehland, L.A. , Dickinson , A.S. & Maclagan, R.G.A.R. Transport coefficients for NO + ions in helium gas: a test of the NO + -He interaction potential. Chem. Phys., 1996, 211: 1-15.

 

74. Fairley, D.A., Scot, G.B.I., Freeman, C.G., McEwan, M.J. & Maclagan, R.G.A.R. C 2 H 7 O + potential surface and ion-molecule association between H 3 O + and C 2 H 4 . J. Phys. Chem., 1997, 101: 2848-2851.

 

75. Maclagan, R.G.A.R. & Scuseria, G.E. An ab initio study of CrC: a comparison of different levels of theory including density functional methods. J. Chem. Phys.,1997, 106: 1491-1494.

 

76. Vallance, C., Harland, P.W. & Maclagan, R.G.A.R. Quantum mechanical calculation of maximum electron impact single ionisation cross-sections for the inert gases and small molecules. J. Phys. Chem., 1996, 100: 15021-15026.

 

77. Maclagan, R.G.A.R. & Scuseria, G.E. An ab initio study of VC: a comparison of different levels of theory including density functional methods. Chem. Phys. Letters, 1996, 262: 87-90.

 

78. Coxon, J.M., Maclagan, R.G.A.R., Rauk, A., Thorpe, A. & Whalen, D. Rearrangement of protonated propene oxide to protonated propanal. J. Am. Chem. Soc., 1997, 119: 4712-4718.

 

79. Vallance, C., Maclagan, R.G.A.R. & Harland, P.W. Ionization surfaces for small molecules. J. Phys. Chem., 1997, 101: 3505-3508.

 

80. Fairley, D.A., Scott, G.B.I., Milligan, D.B., Maclagan, R.G.A.R & McEwan, M.J. SIFDT study of the SO 2 + /H 2 H-atom abstraction reaction. Int. J. Mass Spectrom. Ion Phys., 1998, 172: 79-87.

 

81. Maclagan, R.G.A.R., Neiuwenhuyzen, M., Wilkins, C.J. & Williamson, B.E. Structural study of cyclic chlorosiloxanes and chlorosilthianes. J. Chem. Soc. Dalton, 1998, 2697-2701 (Corrigendum 1999, 1025).

 

82. Fairley, D.A., Milligan, D.B., Wheadon, L.M., Freeman, C.G., Maclagan, R.G.A.R. & McEwan, M.J. A flow tube and theoretical study of C 3 H 5 + proton transfer reactions. Int. J. Mass Spectrom. Ion Phys., 1999, 185: 253-261.

 

83. Maclagan, R.G.A.R., Viehland, L.A. & Dickinson , A.S. Ab initio calculation of the gas phase ion mobility of CO + ions in He. Int. J. Phys. B: At Mol. Opt. Phys., 1999, 32: 4947-4955.

 

84. Maclagan, R.G.A.R., Thompson, A.E., Harland, P.W. The ab-initio calculation of the gas phase ion mobility of Na + in N 2 .Chem. Phys., 1999, 248: 127-135.

 

85. Maclagan, R.G.A.R. Ab Initio calculations on [Pt-O-H] systems. Theochem., 2001, 536: 117-122.

 

86. Lever, M., Blunt, J.W., Maclagan, R.G.A.R. Some ways of looking at compensatory kosmotropes and different water environments. Comp. Biochem. Physiol., A 2001,130:471-486..

 

87. Milligan, D.B., Freeman, C.G., Maclagan, R.G.A.R., McEwan, M.J., Wilson , P.F. Thermolecular ion-molecule reactions in Titan’s atmosphere II: the structure of the association adducts of HCNH + with C 2H 2 and C 2H 4. J. Am. Soc. Mass Spectrom., 2001, 12: 557-564.

 

88. Maclagan, R.G.A.R. Orientation dependence of the reaction of K + CH 3CN. Chem. Phys. Letters, 2003, 373:586-590.

 

89. Maclagan, R.G.A.R., Malardier-Jugroot, C., Whitehead, M.A., Lever, M. Theoretical Studies of the Interaction of Water with compensatory and non-compensatory Solutes for Proteins. J. Phys. Chem. A. in press

 

Chapters in books and books edited

 

1. Coulson , C.A. & Maclagan, R.G.A.R. Notes on the two-particle density matrix in π-electron theory. Chemical Dynamics (Advances in Chemical Physics Volume 21) John Wiley and Sons, Inc., 1971. p.   303-

 

2. Maclagan, R.G.A.R. & Scuseria, G.E. Ab initio calculations on met-cars: a comparison of different levels of theory on model compounds. Advances in Metal and Semiconductor Clusters, 1998, 4: 253-261.

 

Electronic Conference

 

1. Coxon, J.M., Rau, A., Thorpe, A.J., Maclagan, R.G.A.R. & Whalen, D. Molecular gymnastics of oixranes in acid. ECHET96 Electronic Conference (Royal Society of Chemistry).

   

Papers in unrefereed journals, professional publications and conference proceedings

 

1. Maclagan, R.G.A.R. Membership structure of the N.Z.I.C. Chemistry in N.Z., 1981, 45: 18-22.

 

2. Maclagan, R.G.A.R. Chemistry enrolments in New Zealand secondary schools - trends and implications. Chemistry in New Zealand , 1989, 53: 155-156.

 

3. Maclagan, R.G.A.R. Trends in chemistry enrolments in New Zealand secondary schools - 5 years later. CHEM NZ., February 1994, Special Issue 19-22.

 

4. Maclagan, R.G.A.R. Trends in physics enrolments in New Zealand secondary schools. ANZ Physicist, 1997, 34: 98-101.

 

5. Maclagan, R.G.A.R. Nobel Prize in Chemistry 1998. CHEM NZ, 1999, 74: 6-8

 

6. Maclagan, R.G.A.R. G.N. Lewis (1875-1946). CHEM NZ, 2000, 78: 35-38.

 

8. Maclagan, R.G.A.R. 1999 Chemistry Olympiad – The New Zealand Experience, Chemistry Education International, 2000, 1:23-25.

 

9. Maclagan, R.G.A.R. Chemistry enrolments in New Zealand secondary schools – 25 Years of Change. Chemistry in New Zealand , 2002, 66(2):45-47. Reprinted in CHEM NZ., 2002, 89:16-21.