Vibrational Intensities: Interpretation and Use for Diagnostic Purposes
作者： M. Gussoni , C. Castiglioni , G. Zerbi
关键词:
摘要: The sections in this article are Introduction Parametrization of Infrared Intensities Internal Derivatives the Dipole Moment (PR) Atomic Polar Tensors Electrooptical Parameters Equilibrium Charges and Charge Fluxes (ECCF) Conclusion on Intensity Parameters Problems Occurring Parametrization Use Data From Isotopic Species Rotational Corrections Sum Rules Signs Moments Overlay Technique Redundancies Principal Uses Different Parametrizations History Transferable Parameters Interpretation Comparison with Quantum Mechanics Calculated Intensities Calculated PR their Signs Calculated PX Partitions Atomic Charges Use Markers for Diagnosis Acidity Hydrogen Atoms Hydrocarbons Activation -Modes A Final Comment Appendices Appendix 1 Background Appendix 2 CCFO Partition APT Appendix 3 King's Effective ECCF
sci-hub.se 参考文章(185)
Ira W. Levin, Robert A. R. Pearce, Absolute infrared intensities of cyclopropane‐d0 and cyclopropane‐d6: Dipole moment derivatives and polar tensors Journal of Chemical Physics. ,vol. 69, pp. 2196- 2208 ,(1978) , 10.1063/1.436779
M.N. Ramos, N.B. da Costa, B.B. Neto, Bird's classical aromaticity and ab initio ch intensity parameter in heterocyclic compounds Journal of Molecular Structure. ,vol. 294, pp. 29- 31 ,(1993) , 10.1016/0022-2860(93)80307-H
W. T. King, G. B. Mast, Infrared intensities, polar tensors, and atomic population densities in molecules The Journal of Physical Chemistry. ,vol. 80, pp. 2521- 2525 ,(1976) , 10.1021/J100563A018
M. Del Zoppo, C. Castiglioni, P. Zuliani, A. Razelli, M. Tommasini, G. Zerbi, M. Blanchard-Desce, Use of vibrational spectra for the determination of first-order molecular hyperpolarizabilities of push-pull polyenes as function of structural parameters Journal of Applied Polymer Science. ,vol. 70, pp. 1311- 1320 ,(1998) , 10.1002/(SICI)1097-4628(19981114)70:7<1311::AID-APP8>3.0.CO;2-P
A. B. M. S. Bassi, M. M. C. Ferreira, On the G sum rule formulation Journal of Chemical Physics. ,vol. 80, pp. 6326- 6327 ,(1984) , 10.1063/1.446703
Peter Pulay, Geza Fogarasi, Frank Pang, James E. Boggs, Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives Journal of the American Chemical Society. ,vol. 101, pp. 2550- 2560 ,(1979) , 10.1021/JA00504A009
W. F. Murphy, D. C. McKean, A. M. Coats, A. Kindness, N. Wilkie, Raman and infrared intensities in trimethylamine species, polarizability and dipole derivatives and effective charges Journal of Raman Spectroscopy. ,vol. 26, pp. 763- 770 ,(1995) , 10.1002/JRS.1250260825
B. B. Neto, M. N. Ramos, R. E. Bruns, Similarity transference of molecular parameters. I. The atomic polar tensors of cyanoacetylene Journal of Chemical Physics. ,vol. 85, pp. 4515- 4523 ,(1986) , 10.1063/1.451772
Christine. Pastorek, J. C. Decius, Infrared vibrational intensities, dipole derivatives, and charge flux parameters for boron trifluoride, carbonate(2-) ion, and nitrate(1-) ion The Journal of Physical Chemistry. ,vol. 83, pp. 1379- 1385 ,(1979) , 10.1021/J100474A005
Mozart N. Ramos, B.B. Neto, R.E. Bruns, O.M. Herrera, The atomic polar tensors, effective charges and vibrational intensities of the CHnN (n = 3, 5, 7 and 9) molecules Journal of Molecular Structure. ,vol. 142, pp. 209- 212 ,(1986) , 10.1016/0022-2860(86)85097-9