Publications: 1974-79

1.     Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands. Can. J. Chem., 1974, 52, 3787-3792.

2.     Bernardi, F.; Csizmadia, I. G.; Schlegel, H. B.; Tiecco, M.; Whangbo, M. -H.; Wolfe, S.; The irrelevance of d-orbital conjugation. II. Non-empirical molecular orbital calculations on the CH2SH radical. Gazz. Chim.Ital., 1974, 104, 1101-1108.

3.     Wolfe, S.; Schlegel, H. B.; Csizmadia, I. G.; Bernardi, F.; The chemical dynamics of symmetric and asymmetric reaction coordinates. J. Am. Chem. Soc., 1975, 97,2020-2024.

4.     Bernardi, F.; Csizmadia, I. G.; Mangini, A.; Schlegel, H. B.; Whangbo, M. -H.; Wolfe, S.; The irrelevance of d-orbital conjugation. I. The alpha-thiocarbanion.A comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur. J. Am. Chem. Soc., 1975, 97, 2209-2218.

5.     Bernardi, F.; Csizmadia, I. G.; Schlegel, H. B.; Wolfe, S.; On the pi-donating abilities of sulfur and oxygen. A comparative quantum chemical investigation of the static and dynamic properties and gas phase acidities of +CH2OH and +CH2SH. Can. J. Chem., 1975, 53, 1144-1153.

6.     Schlegel, H. B.; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethyleneH2Si=CH2. The theoretical infrared spectrum. J. Chem. Soc. Chem. Comm., 1975, 246-247.

7.     Wolfe, S.; Schlegel, H. B.; Csizmadia, I. G.; Bernardi, F.; The structure of acetaldehyde enolate anion. Can J. Chem., 1975, 53, 3365-3370.

8.     Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second and third period hydrides. J. Chem. Phys., 1975, 63, 3632-3638.

9.     Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. II. The estimation of dissociation energies from ab-initio SCF calculations. Can. J. Chem., 1975, 53, 3599-3601.

10.   Bernardi, F.; Pedulli, G. F.; Guerra, M.; H. B.Schlegel; Ab initio studies on ion pairs. The sodium-formaldehyde ion pair. Gazz. Chim. Ital., 1975, 105, 711-722.

11.   Schlegel, H. B.; "Some Theoretical Aspects of Internal Molecular Motion: Energy Surfaces and Molecular Vibrations", Ph.D. thesis, Queen's University, 1975,269 pages.

12.   Bernardi, F.; Epiotis, N. D.; Cherry, W.; Schlegel, H. B.; Whangbo, M. -H.; Wolfe, S.; A molecular orbital interpretation of the static, dynamic and chemical properties of CH2X radicals. J. Am. Chem. Soc., 1976, 98, 469-478. 

13.   Colpa, J. P.; Schlegel, H. B.; Wolfe, S.; An inequality formation of potential energy differences. Can. J. Chem., 1976, 54, 526-530.

14.   Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; On the rigidity of planar tricoordinate carbon. Can. J. Chem., 1976, 54, 795-799.

15.   Bernardi, F.; Epiotis, N. D.; Yates, R.; Schlegel, H. B.; Non-bonded attractions in methyl vinyl ether. J. Am. Chem. Soc., 1976, 98, 2385-2390.

16.   Bernardi, F.; Schlegel, H. B.; Wolfe, S.; Ab initio computation of force constants. IV. A simple procedure for the evaluation of X-H bond dissociation energies. J. Mol. Structure , 1976, 35, 149-153.

17.   Schlegel, H. B.; King, F. W.; An ab initio calculation of the cyclopropylcarbinyl radical. J. Mol. Structure, 1976,35, 155-158.

18.   King, F. W.; Schlegel, H. B.; An ab initio study of bicyclobutyl radical.An anti W long-range coupled system. J. Mag. Resonance, 1976, 22, 389-391.

19.   Dougherty, D. A.; Hounshell, W. D.; Schlegel, H. B.;Bell, R. A.; Mislow, K.; Long bonds and through-bond coupling. Tetrahedron Lett., 1976, 39, 3479-3482.

20.   Schlegel, H. B.; Mislow, K.; Bernardi, F.; Bottoni, A.; An ab initio investigation into the SN2 reaction:Frontside versus backside attack in the reaction of F- with CH3F. Theor. Chim. Acta, 1977, 44, 245-256.

21.   Whangbo, M. -H.; Schlegel, H. B.; Wolfe, S.; Molecular orbitals from group orbitals. III. Quantitative perturbation molecular orbital analysis of ab initio SCF-MO wavefunctions. J. Am. Chem. Soc., 1977, 99, 1296-1304.

22.   Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol and methanethiol. J. Chem. Phys., 1977, 67, 4181-4193.

23.   Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. V. The theoretical anharmonic force fields and vibrational frequencies of methyl fluoride and methyl chloride. J. Chem. Phys., 1977, 67, 4194-4198.

24.   Bernardi, F.; Schlegel, H. B.; Whangbo, M. -H.; Wolfe, S.; A comparative quantum chemical investigation of the bonding in first and second row ylides. J. Am. Chem. Soc., 1977, 99, 5633-5636.

25.   Csizmadia, I. G.; Theodorakopoulos, G.; Schlegel, H. B.; Whangbo, M. -H.; Wolfe, S.; The balance between nuclear and electronic energy in conformational change. Can. J. Chem., 1977, 55, 986-991.

26.   Schlegel, H. B.; Coleman, B.; Jones, Jr., M.; An ab initio molecular orbital calculation of the structure of silabenzene. J. Am. Chem. Soc., 1978, 100, 6499-6501.

27.   Goetz, D. W.; Schlegel, H. B.; Allen, L. C.; Ab initio electronic structure calculations for classical and nonclassical structures of the 2-norbornyl cation. J. Am. Chem. Soc., 1977, 99, 8118-8120.

28.   Dougherty, D. A.; Schlegel, H. B.; Mislow, K.; Bond lengthening and through-bond interactions in p,p'-dibenzene and related molecules. Tetrahedron, 1978,34, 1441-1447.

29.   Bernardi, F.; Schlegel, H. B.; Tonachini, G.; Ab initio computation of force constants. VI. Applications of the force relaxation method for geometry optimization. J.Mol. Structure, 1978, 48, 243-248.

30.   Chandrasekhar, J.; Schleyer, P. v. R.; H. B.Schlegel; The 1-bicyclo [1.1.1] pentyl cation as a CH+.trimethylmethane complex. Tetrahedron Lett., 1978, 36,3393-3396.

31.   Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S.; Electron correlation theories and their application to the study of simple reaction potential surfaces. Int. J. Quantum Chem., 1978, 14, 545-560.

32.   Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S.; Derivative studies in Hartree-Fock and Møller-Plesset theories. Int. J. Quantum. Chem. Quantum Chem. Symp., 1979, 13, 225-241.

33.   Kost, D.; Schlegel, H. B.; Mitchell, D. J.; Wolfe, S.; Molecular orbitals from group orbitals. IX. The problem of hybrid lone pairs. Can. J. Chem., 1979, 57, 729-732.