The A priori calculation of vibrational circular dichroism intensities

Reviews in Computational Chemistry

Volumn 7, Issue , 1996, Pages 261-301

  Yang, Danya ^a   Rauk, Arvi ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC WAVE FUNCTIONS; FORCE FIELDS; VIBRATIONAL CIRCULAR DICHROISM;

DICHROISM;

EID: 0030555502     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (144)

1. L. A. Nafie and D. Che, in Modern Nonlinear Optics, Part 3, M. Evans and S. Kielich, Eds., Advances in Chemical Physics Series, Vol. LXXXV, John Wiley & Sons, New York, 1994. Theory and Measurement of Raman Optical Activity.
2. L. D. Barron, Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, U.K., 1982.
3. L. Hecht, L. D. Barron, A. Gargaro, Z. Q. Wen, and W. Hug, J. Raman Spectrosc., 23, 401 (1992). Raman Optical Activity Instrument for Biochemical Studies.
4. E. C. Hsu and G. Holzwarth, J. Chem. Phys., 57, 4678 (1972). Optical Activity of Vibrational Transitions. Coupled Oscillator Model.
5. G. Holzwarth, E. C. Hsu, H. S. Mosher, T. R. Faulkner, and A. Moscowitz, J. Am. Chem. Soc., 96, 251 (1974). Infrared Circular Dichroism of Carbon-Hydrogen and Carbon-Deuterium Stretching Modes. Observations.
6. L. A. Nafie, T. A. Keiderling, and P. J. Stephens, J. Am. Chem. Soc., 98, 2715 (1976). Vibrational Circular Dichroism.
7. P. J. Stephens and R. Clark, in Optical Activity and Chiral Discrimination, S. F. Mason, Ed., D. Reidel, 1978, pp. 263-287. Vibrational Circular Dichroism: The Experimental Viewpoint.
8. L. A. Nafie and D. W. Vidrine, in Fourier Transform Infrared Spectroscopy, Vol. 3, J. R. Ferraro and L. J. Basile, Eds., Academic Press, New York, 1982, pp. 83-123. Double Modulation Fourier Transform Spectroscopy.
9. T. A. Keiderling, in Practical Fourier Transform Spectroscopy, J. R. Ferraro and K. Krishnan, Eds., Academic Press, New York, 1989, pp. 203-284. Vibrational Circular Dichroism: Comparison of Techniques and Practical Applications.
10. P. L. Polavarapu, in Fourier Transform Infrared Spectroscopy, Vol. 4, J. R. Ferraro and L. J. Basile, Eds., Academic Press, New York, 1985, pp. 61-96. Fourier Transform Infrared Vibrational Circular Dichroism.
11. P. J. Stephens and M. A. Lowe, Annu. Rev. Phys. Chem., 36, 213 (1985). Vibrational Circular Dichroism.
12. S. Birkle, M. Moses, B. Kagalovsky, D. Jano, M. Gulotta, and M. Diem, Biophys. J., 65, 1202 (1993). Infrared CD of Deoxy Oligonucleotides: Conformational Studies of 5′d(GCGC)3′, 5′d(CGCG)3′, 5′d(CCGG)3′, and 5′d(GGCC)3′ in Low and High Salt Aqueous Solution.
13. A. Annamalai and T. A. Keiderling, J. Am. Chem. Soc., 109, 3125 (1987). Vibrational Circular Dichroism of Poly(ribonucleic acids). A Comparative Study in Aqueous Solution.
14. V. Baumruk and T. A. Keiderling, J. Am. Chem. Soc., 115, 6939 (1993). Vibrational Circular Dichroism of Proteins in Water Solution.
15. T. Xiang, D. J. Gross, and M. Diem, Biophys J., 65, 1255 (1993). Strategies for the Computation of Infrared CD and Absorption Spectra of Biological Molecules; Ribonucleic Acids.
16. D. Tsankov, T. Eggimann, G. Liu, and H. Wieser, in 9th International Conference on Fourier Transform Spectroscopy, Proceedings, Vol. 2089, J. E. Bertie and H. Wieser, Eds., SPIE, Bellingham, WA, 1994, pp. 178-179. FT-IR Vibrational Circular Dichroism (VCD) for Studies of Polymers.
17. C. W. Deutsche and A. Moscowitz, J. Chem. Phys., 49, 3257 (1968). Optical Activity of Vibrational Origin. I. A Model Helical Polymer.
18. C. W. Deutsche and A. Moscowitz, J. Chem. Phys., 53, 2630 (1970). Optical Activity of Vibrational Origin. II. Consequences of Polymer Conformation.
19. M. Born and R. Oppenheimer, Ann. Phys., 84, 457 (1927). Quantum Theory of the Molecules.
20. D. P. Craig and T. Thirunamachandran, Mol. Phys., 35, 825 (1978). A Theory of Vibrational Circular Dichroism in Terms of Vibronic Interactions.
21. D. P. Craig and T. Thirunamachandran, Can. J. Chem., 63, 1773 (1985). The Adiabatic Approximation in the Ground-State Manifold.
22. L. A. Nafie and T. B. Freedman, J. Chem. Phys., 78, 7108 (1983). Vibronic Coupling Theory of Infrared Vibrational Transitions.
23. P. J. Stephens, J. Phys. Chem., 89, 748 (1985). Theory of Vibrational Circular Dichroism.
24. A. D. Buckingham, P. W. Fowler, and P. A. Galwas, Chem. Phys., 112, 1 (1987). Velocity-Dependent Property Surfaces and the Theory of Vibrational Circular Dichroism.
25. T. B. Freedman and L. A. Nafie, in Methods in Enzymology, Vol. 226, part C, J. F. Riordan and B. L. Vallee, Eds., Academic Press, Inc., San Diego, CA 1994, pp. 306-319. Infrared Circular Dichroism.
26. D. Tsankov, T. Eggimann, and H. Wieser, Appl. Spectrosc., 49, 132 (1995). FTIR-VCD with Bomem MB100 - A New Alternative.
27. M. Diem, P. J. Gotkin, J. M. Kupfer, A. G. Tindall, and L. A. Nafie, J. Am. Chem. Soc., 99, 8103 (1977). Vibrational Circular Dichroism in Amino Acids and Peptides. 1. Alanine.
28. -1.
29. M. Diem, G. M. Roberts, O. Lee, and A. Barlow, Appl. Spectrosc., 42, 20 (1988). Design and Performance of an Optimized Dispersive Infrared Dichrograph.
30. O. Lee and M. Diem, Anal. Instrum., 20, 23 (1992). Infrared CD in the 6-Micrometer Spectral Region: Design of a Dispersive Infrared Dichrograph.
31. E. D. Lipp and L. A. Nafie, Appl. Spectrosc., 38, 20 (1984). Fourier Transform Infrared Vibrational Circular Dichroism: Improvements in Methodology and Mid-Infrared Spectra Results.
32. P. L. Polavarapu, Appl. Spectrosc., 43, 1295 (1989). New Developments in Fourier Transform Infrared Vibrational Circular Dichroism Measurements.
33. P. L. Polavarapu, P. G. Quincey, and J. R. Birch, Infrared Phys., 30, 175 (1990). Circular Dichroism in the Far Infrared and Millimeter Wavelength Regions: Preliminary Measurements.
34. 2H2.
35. P. L. Polvarapu, Chem. Phys. Lett., 161, 485 (1989). Rotational-Vibrational Circular Dichroism.
36. L. Rosenfeld, Z. Physik, 52, 161 (1928). Quantum-Mechanical Theory of the Natural Optical Activity of Liquids and Gases.
37. T. B. Freedman and L. A. Nafie, in Non-Linear Optics, Part 3. M. Evans and S. Kielich, Eds., Advances in Chemical Physics Series, Vol LXXXV, John Wiley & Sons, New York, 1994, pp. 207-263. Theoretical Formalism and Models for Vibrational Circular Dichroism Intensities.
38. A. Rauk, in New Developments in Molecular Chirality, P. G. Mezey, Ed., Kluwer Academic Publishers, Amsterdam, The Netherlands, 1991, pp. 57-92. Vibrational Circular Dichroism Intensities: Ab Initio Calculations.
39. -1.
40. H. Sugeta, C. Marcott, T. R. Faulkner, J. Overend, and A. Moscowitz, Chem. Phys. Lett., 40, 397 (1976). Infrared Circular Dichroism Associated with the Carbon-Hydrogen Stretching Vibration of Tartaric Acid.
41. J. A. Schellman, J. Chem. Phys., 58, 2882 (1973). Vibrational Optical Activity.
42. J. A. Schellman, J. Chem. Phys. Ibid., 60, 343 (1974). Erratum: Vibrational Optical Activity.
43. S. Abbate, L. Laux, J. Overend, and A. Moscowitz, J. Chem. Phys., 75, 3161 (1981). A Charge Flow Model for Vibrational Rotational Strengths.
44. M. Moskovits and A. Gohin, J. Phys. Chem., 86, 3947 (1982). Vibrational Circular Dichroism: Effect of Charge Fluxes and Bond Currents.
45. L. A. Nafie and T. B. Freedman, J. Phys. Chem., 90, 763 (1986). Ring Current Mechanism of Vibrational Circular Dichroism.
46. T. B. Freedman and L. A. Nafie, Top. Stereochem., 17, 113 (1987). Stereochemical Aspects of Vibrational Optical Activity.
47. C. J. Barnett, A. F. Drake, R. Kuroda, and S. F. Mason, Mol. Phys., 41, 455 (1980). A Dynamic Polarization Model for Vibrational Optical Activity and the Infrared Circular Dichroism of a Dihydro[5]helicene.
48. L. D. Barron, in Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, U.K., 1982, pp. 317-321.
49. P. L. Polavarapu, Mol. Phys., 49, 645 (1983). A Comparison of Bond Moment and Charge Flow Models for Vibrational Circular Dichroism Intensities.
50. J. R. Escribano, T. B. Freedman, and L. A. Nafie, J. Phys. Chem., 91, 46 (1987). A Bond-Origin-Independent Formulation of the Bond Dipole Model of Vibrational Circular Dichroism.
51. L. A. Nafie and T. H. Walnut, Chem. Phys. Lett., 49, 441 (1977). Vibrational Circular Dichroism Theory: A Localized Molecular Orbital Model.
52. T. H. Walnut and L. A. Nafie, J. Chem. Phys., 67, 1491 (1977). Infrared Absorption and the Born-Oppenheimer Approximation. I. Vibrational Intensity Expression.
53. T. H. Walnut and L. A. Nafie, J. Chem. Phys., 67, 1501 (1977). Infrared Absorption and the Born-Oppenheimer Approximation. II. Vibrational Circular Dichroism.
54. T. B. Freedman and L. A. Nafie, J. Phys. Chem., 88, 496 (1984). Molecular Orbital Approaches to the Calculation of Vibrational Circular Dichroism.
55. T. B. Freedman and L. A. Nafie, J. Chem. Phys., 78, 27 (1983). Vibrational Optical Activity-Calculations Using Infrared and Raman Atomic Polar Tensors.
56. T. B. Freedman and L. A. Nafie, J. Chem. Phys. Ibid., 79, 1104 (1983). Erratum: Vibrational Optical Activity Calculations Using Infrared and Raman Atomic Polar Tensors.
57. 2.
58. T. B. Freedman and L. A. Nafie, J. Phys. Chem., 89, 374 (1988). Vibrational Coupling Calculations of Vibrational Circular Dichroism Intensities Using Floating Basis Sets.
59. L. A. Nafie, J. Phys. Chem., 96, 5687 (1992). Velocity-Gauge Formalism in the Theory of Vibrational Circular Dichroism and Infrared Absorption.
60. P. J. Stephens, J. Phys. Chem., 91, 1712 (1987). Gauge Dependence of Vibrational Magnetic Dipole Transition Moments and Rotational Strengths.
61. C. A. Mead and A. Moscowitz, Int. J. Quantum Chem., 1, 243 (1967). Dipole Length Versus Dipole Velocity in the Calculation of Infrared Intensities with Born-Oppenheimer Wave Functions.
62. R. D. Amos, K. J. Jalkanen, and P. J. Stephens, J. Phys. Chem., 92, 5573 (1988). Alternative Formalism for the Calculation of Atomic Polar Tensors and Atomic Axial Tensors.
63. D. Yang and A. Rauk, J. Chem. Phys., 97, 6517 (1992). Vibrational Circular Dichroism: Ab Initio Vibronic Coupling Theory Using the Distributed Origin Gauge.
64. F. London, J. Phys. Radium., 8, 397 (1937). Quantum Theory of Interatomic Currents in Aromatic Compounds.
65. R. Ditchfield, Mol. Phys., 27, 789 (1974). Self-Consistent Perturbation Theory of Diamagnetism I. A Gauge-Invariant LCAO Method for N.M.R. Chemical Shifts.
66. R. Ditchfield, Chem. Phys. Lett., 40, 53 (1976). GIAO Studies of Magnetic Shielding in FHF- and HF.
67. 2.
68. D. B. Chesnut, Chem. Phys., 110, 415 (1986). NMR Chemical Shift Bond Length Derivatives of the First- and Second-Row-Atom Molecules.
69. D. B. Chesnut and C. K. Foley, J. Chem. Phys., 84, 853 (1986). Chemical Shifts and Bond Modification Effects for Some Small First-Row-Atom Molecules.
70. K. L. Bak, P. Jørgensen, T. Helgaker, K. Ruud, and H. J. A. Jensen, J. Chem. Phys., 98, 8873 (1993). Gauge-Origin Independent Multiconfigurational Self-Consistent-Field Theory for Vibrational Circular Dichroism.
71. E. Dalgaard, Chem. Phys. Lett., 47, 279 (1977). Comments on the Use of London's Field Dependent Orbitals.
72. A. E. Hansen, P. J. Stephens, and T. D. Bouman, J. Phys. Chem., 95, 4255 (1991). Theory of Vibrational Circular Diachroism: Formalisms for Atomic Polar and Axial Tensors Using Noncanonical Orbitals.
73. D. Yang and A. Rauk, J. Chem. Phys., 100, 7995 (1994). Vibrational Circular Dichroism Intensities: Calculations by Ab Initio Second Order Moller-Plesset Vibronic Coupling Theory.
74. A. Rauk and D. Yang, J. Phys. Chem., 96, 437 (1992). The VCD and IR Spectra of 2-Methyloxirane and 2,3-Dimethyloxirane: Ab Initio Vibronic Coupling Theory with the 6-31G*(0.3) Basis Set.
75. M. A. Lowe, G. A. Segal, and P. J. Stephens, J. Am. Chem. Soc., 108, 248 (1986). The Theory of Vibrational Circular Dichroism: trans-1,2-Dideuteriocyclopropane.
76. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp., 13, 225 (1979). Derivative Studies in Hartree-Fock and Møller-Plesset Theories.
77. J. Gerratt and I. M. Mills, J. Chem. Phys., 49, 1719 (1968). Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. Part I.
78. J. Gerratt and I. M. Mills, J. Chem. Phys., 49, 1730 (1968). Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. II. Applications to Limited Basis Set SCF-MO Wavefunctions.
79. R. M. Stevens, R. Pitzer, and W. N. Lipscomb, J. Chem. Phys., 38, 550 (1963). Perturbed Hartree-Fock alculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule.
80. T. C. Caves and M. Karplus, J. Chem. Phys., 50, 3649 (1969). Perturbed Hartree-Fock Theory. I. Diagrammatic Double-Perturbation Analysis.
81. R. McWeeny, Rev. Mod. Phys., 32, 335 (1960). Some Recent Advances in Density Matrix Theory.
82. R. D. Amos, N. C. Handy, K. J. Jalkanen, and P. J. Stephens, Chem. Phys. Lett., 133, 21 (1987). Efficient Calculation of Vibrational Magnetic Dipole Transition Moments and Rotational Strengths.
83. R. Dutler, Ph. D. Dissertation, The University of Calgary (1988). Theoretical Study of Asymmetric Reactions Induced by Circularly Polarized Light.
84. D. Yang, Ph.D. Dissertation, The University of Calgary (1992). Implementation of Ab Initio Vibronic Coupling Theory to Interpret Vibrational Circular Dichroism Spectra.
85. K. J. Jalkanen, P. J. Stephens, P. Lazzeretti, and R. Zanasi, J. Chem. Phys., 90, 3204 (1989). Nuclear Shielding Tensors, Atomic Polar and Axial Tensors, and Vibrational Dipole and Rotational Strengths of NHDT.
86. P. Lazzeretti and R. Zanasi, Chem. Phys. Lett., 112, 103 (1984). Connection between the Nuclear Electric Shielding Tensor and the Infrared Intensities.
87. P. Lazzeretti, R. Zanasi, and P. J. Stephens, J. Phys. Chem., 90, 6761 (1986). Magnetic Dipole Transition Moments and Rotational Strengths of Vibrational Transitions: An Alternative Formalism.
88. J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. DeFrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F. Hout, and W. J. Hehre, Int. J. Quantum Chem., Quantum Chem. Symp., 15, 269 (1981). Molecular Orbital Studies of Vibrational Frequencies.
89. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc., 101, 2550 (1979). Systematic Ab Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives.
90. P. Pulay, in Modern Theoretical Chemistry, Vol. 4, H. F. Schaefer III, Ed., Plenum, New York, 1977, pp. 153-185. Direct Use of the Gradient for Investigating Molecular Energy Surfaces.
91. C. E. Blom, P. J. Slingerland, and C. Altona, Mol. Phys., 31, 1359 (1976). Application of Self-Consistent-Field Ab Initio Calculations to Organic Molecules. I. Equilibrium Structure and Force Constants of Hydrocarbons.
92. S. T. Pickard, H. E. Smith, P. L. Polavarapu, T. M. Black, A. Rauk, and D. Yang, J. Am. Chem. Soc., 114, 6850 (1992). Synthesis, Experimental and Ab Initio Theoretical Vibrational Circular Dichroism, and Absolute Configurations of Substituted Oxiranes.
93. A. Rauk, T. Eggimann, H. Wieser, G. V. Shustov, and D. Yang, Can. J. Chem., 72, 506 (1994). Vibrational Circular Dichroism Spectra of 2-Methylaziridine: Dominance of the Asymmetric Center at Nitrogen.
94. D. Yang, G. Shustov, T. Eggimann, H. Wieser, and A. Rauk, Can. J. Chem., 71, 2028 (1993). Framework Stereochemistry and Vibrational Circular Dichroism: 1,2- and 2,3-Dimethylaziridines.
95. R. Dutler and A. Rauk, J. Am. Chem. Soc., 111, 6957 (1989). Calculated Infrared Absorption and Vibrational Circular Dichroism Intensities of Oxirane and Its Deuterated Analogues.
96. A. Rauk, T. Eggimann, H. Wieser, and D. Yang, Can. J. Chem., 70, 464 (1992). The Infrared Spectrum of 2-Methylaziridine from Scaled Ab Initio Force Fields.
97. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. A. Robb, J. S. Binkley, C. Gonzalez, D. J. DeFrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople, Gaussian 90, Gaussian, Inc., Pittsburgh, PA (1990). The version at the University of Calgary was modified to write extra information to the Read-Write file (RWF) for VCD calculations.
98. R. D. Amos, The Cambridge Analytic Derivatives Package 5.0, Cambridge University, Cambridge, U.K., 1992.
99. K. Morokuma and H. Sugeta, Chem. Phys. Lett., 134, 23 (1987). Ab Initio Derivative Calculation of Vibrational Circular Dichroism.
100. P. Lazzeretti and R. Zanasi, J. Chem. Phys., 87, 472 (1987). Electromagnetic Nuclear Shielding Tensors and Their Relation to Other Second-Order Properties. A Study of the Methane Molecule.
101. P. Lazzeretti and R. Zanasi, Phys. Rev. A, 33, 3727 (1986). Electric and Magnetic Nuclear Shielding Tensors: A Study of the Water Molecule.
102. K. J. Jalkanen, P. J. Stephens, R. D. Amos, and N. C. Handy, Chem. Phys. Lett., 142, 153 (1987). Basis Set Dependence of Ab Initio Predictions of Vibrational Rotational Strengths: NHDT.
103. K. J. Jalkanen, P. J. Stephens, R. D. Amos, and N. C. Handy, J. Phys. Chem., 92, 1781 (1988). Gauge Dependence of Vibrational Rotational Strengths: NHDT.
104. P. J. Stephens, K. J. Jalkanen, and R. W. Kawiecki, J. Am. Chem. Soc., 112, 6518 (1990). Theory of Vibrational Rotational Strengths: Comparison of A Priori Theory and Approximate Models.
105. K. J. Jalkanen, R. W. Kawiecki, and P. J. Stephens, J. Phys. Chem., 94, 7040 (1990). Basis Set and Gauge Dependence of Ab Initio Calculations of Vibrational Rotational Strengths.
106. F. Faglioni, P. Lazzeretti, M. Malagoli, and R. Zanasi, J. Phys. Chem., 97, 2535 (1993). Calculation of Infrared and Vibrational Circular Dichroism Intensities via Nuclear Electromagnetic Shielding.
107. K. J. Jalkanen, P. J. Stephens, R. D. Amos, and N. C Handy, J. Am. Chem. Soc., 109, 7193 (1987). Theory of Vibrational Circular Dichroism: trans-1(S),2(S,)-Dicyanocyclopropane.
108. R. D. Amos, N. C. Handy, A. F. Drake, and P. Palmieri, J. Chem. Phys., 89, 7287 (1988). The Vibrational Circular Dichroism of Dimethylcyclopropane in the C-H Stretching Region.
109. 2]Oxirane in the Gas Phase and in Solution.
110. K. J. Jalkanen, P. J. Stephens, R. D. Amos, and N. C. Handy, J. Am. Chem. Soc., 110, 2012 (1988). Theory of Vibrational Circular Dichroism: trans-2,3-Dideuteriooxirane.
111. m Structures of Ethylene Oxide.
112. 2]Oxirane.
113. P. J. Stephens, K. J. Jalkanen, F. J. Devlin, and C. F. Chabalowski, J. Phys. Chem., 97, 6107 (1993). Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3-Dideuteriooxirane.
114. F. B. van Dijneveldt, IBM Res. Rept. RJ945, 35 (1971). Gaussian Basis Sets for the Atoms H-Ne for Use in Molecular Calculations.
115. K. J. Jalkanen, P. J. Stephens, P. Lazzeretti, and R. Zanasi, J. Phys. Chem., 93, 6583 (1989). Random Phase Approximation Calculations of Vibrational Circular Dichroism: trans-2,3-Dideuteriooxirane.
116. P. L. Polavarapu and D. F. Michalska, J. Am. Chem. Soc., 105, 6190 (1983). Vibrational Circular Dichroism in (S)-(-)-Epoxypropane. Measurement in Vapor Phase and Verification of the Perturbed Degenerate Mode Theory.
117. P. L. Polavarapu and D. F. Michalska, Mol. Phys., 52, 1225 (1984). Mid Infrared Vibrational Circular Dichroism in (S)-(-)-Epoxypropane Bond Moment Model Predictions and Comparison to the Experimental Results.
118. P. L. Polavarapu and D. F. Michalska, Mol. Phys., 55, 723 (1985). Errata: Mid Infrared Vibrational Circular Dichroism in (S)-(-)-Epoxypropane Bond Moment Model Predications and Comparison to the Experimental Results.
119. P. L. Polavarapu, B. A. Hess, and L. J. Schaad, J. Chem. Phys., 82, 1705 (1985). Vibrational Spectra of Epoxypropane.
120. R. W. Kawiecki, F. Devlin, P. J. Stephens, R. D. Amos, and N. C. Handy, Chem. Phys. Lett., 145, 411 (1988). Vibrational Circular Dichroism of Propylene Oxide.
121. M. A. Lowe and J. S. Alper, J. Phys. Chem., 92, 4040 (1988). Ab Initio Calculations of Vibrational Circular Dichroism in Propylene Oxide: Geometry and Force Field Dependence.
122. R. W. Kawiecki, F. Devlin, P. J. Stephens, and R. D. Amos, J. Phys. Chem., 95, 9817 (1991). Vibrational Circular Dichroism of Propylene Oxide.
123. H. Dothe, M. A. Lowe, and J. S. Alper, J. Phys. Chem., 92, 6246 (1988). Vibrational Circular Dichroism of Methylthiirane.
124. R. D. Amos, N. C. Handy, and P. Palmieri, J. Chem. Phys., 93, 5796 (1990). Vibrational Properties of (R)-Methylthiirane from Møller-Plesset Perturbation Theory.
125. P. L. Polavarapu, S. T. Pickard, H. E. Smith, T. M. Black, A. Rauk, and D. Yang, J. Am. Chem. Soc., 113, 9747 (1991). Vibrational Circular Dichroism and Absolute Configuration of Substituted Thiiranes.
126. P. L. Polavarapu, B. A. Hess, L. J. Schaad, D. O. Henderson, L. P. Fontana, H. E. Smith, L. A. Nafie, T. B. Freedman, and W. M. Zuk, J. Chem. Phys., 86, 1140 (1987). Vibrational Spectra of Methylthiirane.
127. P. L. Polavarapu, P. K. Bose, and S. T. Pickard, J. Am. Chem. Soc., 113, 43 (1991). Vibrational Circular Dichroism in Methythiirane: Ab Initio Localized Molecular Orbital Predictions and Experimental Measurements.
128. A. Rauk, D. Yang, D. Tsankov, H. Wieser, Yu. Koltypin, A. Gedanken, and G. V. Shustov, J. Am. Chem. Soc., 117, 4160 (1995). Chiroptical Properties of 1-Azabicyclo[3.1.0]hexane in the Vaccum-UV and IR Regions.
129. D. Yang, D. Tsankov, H. Wieser, G. V. Shustov, and A. Rauk, to be published. The Electronic and Vibrational Chiroptical Properties of 2-Carbomethoxyaziridine.
130. M. A. Lowe, P. J. Stephens, and G. A. Segal, Chem. Phys. Lett., 123, 108 (1986). The Theory of Vibrational Circular Dichroism: trans-1,2-Dideuteriocyclobutane and Propylene Oxide.
131. A. Annamalai, T. A. Keiderling, and J. S. Chickos, J. Am. Chem. Soc., 106, 6254 (1984). Vibrational Circular Dichroism of trans-1,2-Dideuteriocyclobutane. A Comparison of Fixed Partial Charge and Localized Molecular Orbital Theories with Different Force Fields.
132. A. Annamalai, T. A. Keiderling, and J. S. Chickos, J. Am. Chem. Soc., 107, 2285 (1985). Vibrational Circular Dichroism of trans-1,2-Dideuteriocyclobutane. Experimental and Calculational Results in the Mid-Infrared.
133. A. Annamalai and T. A. Keiderling, J. Mol. Spectrosc., 109, 46 (1985). Vibrational Spectra and Normal Coordinate Calculations for cis- and trans-1,2-Dideuteriocyclobutanes.
134. P. Malon, L. J. Mickley, K. M. Sluis, C. N. Tam, T. A. Keiderling, S. Kamath, J. Uang, and J. S. Chickos, J. Phys. Chem., 96, 10139 (1992). Vibrational Circular Dichroism Study of (2S,3S)-Dideuteriobutyrolactone. Synthesis, Normal Mode Analysis, and Comparison of Experimental and Calculated Spectra.
135. A. Annamalai, K. J. Jalkanen, U. Narayanan, M.-C. Tissot, T. A. Keiderling, and P. J. Stephens, J. Phys. Chem., 94, 194 (1990). Theoretical Study of the Vibrational Circular Dichroism of 1,3-Dideuterioallene: Comparison of Method.
136. H. Dothe, M. A. Lowe, and J. S. Alper, J. Phys. Chem., 93, 6632 (1989). Calculations of the Infrared and Vibrational Circular Dichroism Spectra of Ethanol and Its Deuterated Isotopomers.
137. H. Nakatsuji, K. Handa, K. Endo, and T. Yonezawa, J. Am. Chem. Soc., 106, 4653 (1984). Theoretical Study of the Metal Chemical Shift in Nuclear Magnetic Resonance. Ag, Cd, Cu, and In Complexes.
138. 4.
139. L. A. Nafie, M. R. Oboodi, and T. B. Freedman, J. Am. Chem. Soc., 105, 7449 (1983). Vibrational Circular Dichroism in Amino Acids and Peptides. 8. A Chirality Rule for Methine C* α-H Stretching Modes.
140. R. Bursi, F. J. Devlin, and P. J. Stephens, J. Am. Chem. Soc., 112, 9430 (1990). Vibrationally Induced Ring Current? The Vibrational Circular Dichroism of Methyl Lactate.
141. F. J. Devlin and P. J. Stephens, J. Am. Chem. Soc., 116, 5003 (1994). Ab Initio Calculation of Vibrational Circular Dichroism Spectra of Chiral Natural Products Using MP2 Force Fields: Camphor.
142. J. A. Nieman, B. A. Keay, M. Kubicki, D. Yang, A. Rauk, D. Tsankov, and H. Wieser, J. Org. Chem., 60, 1918 (1995). Determining Absolute Configuration by Spectroscopic Means: The Vibrational Circular Dichroism Spectrum of (+)-(1S,5S,6S)- and (-)-(1R,5R,6R)-Spiro[4.4]nonane-1,6-diol.
143. 3 Molecules.
144. -1 resolution. For 1-azabicyclo[3.1.0]hexane 17 and 2-carbomethoxyaziridine 18, 250 scans were collected for IR spectra and 5000 scans were collected for VCD spectra. For cis,cis-spiro[4,4]nonane-1,6-diol 27, 500 scans were collected for IR spectra and 10,000 scans were collected for VCD spectra. The concentrations used are 1.28 M for 1-azabicyclo[3.1.0]hexane 17, 0.1174 M for 2-carbomethoxyaziridine, and 1.29 M for cis,cis-spiro[4,4]nonane-1,6-diol 27.