Literature cited
H. Fischer and H. Kollmar, “Energy partitioning with the CNDO method,” Theor. Chim. Acta, 16, No. 3, 163–174 (1970).
M. S. Gordon, “A molecular orbital study of internal rotation,” J. Am. Chem. Soc., 91, No. 12, 3122–3130 (1969).
V. V. Zverev and Yu. P. Kitaev, “Electronic structure of simple hydrazones and physical components of nitrogen inversion barrier,” Zh. Strukt. Khim., 15, No. 1, 128–132 (1974).
G. A. Segal and M. L. Klein, “Calculation of infrared intensities by the CNDO method,” J. Chem. Phys., 47, No. 10, 4236–4240 (1967).
W. J. Orville-Thomas, B. Galabov, G. Jalsovszky, and H. Ratajczak, “The polar properties of valence bonds,” J. Mol. Struct, 19, No. 2, 761–782 (1973).
W. T. King and G. B. Mast, “Infrared intensities, polar tensors, and atomic population densities in molecules,” J. Phys. Chem., 80, No. 22, 2521–2525 (1976).
R. E. Bruns and W. B. Person, “Regularities in calculated dipole moment derivatives of first row diatomic hydrides,” J. Chem. Phys., 61, No. 5, 1179–1781 (1974).
R. E. Bruns and W. B. Person, “CNDO calculation of dipole moment derivatives and infrared intensities of formaldehyde,” J. Chem. Phys., 58, 2585–2592 (1973).
B. Galanov, S. Suzuki and W. J. Orville-Thomas, “Bond polar parameters in ethylene,” J. Chem. Soc., Faraday Trans. II, 71, No. 1, 162–167 (1975).
J. C. Decius, “An effective atomic charge model for infrared intensities,” J. Mol. Spectroscopy, 57, No. 3, 348–362 (1975).
J. C. Decius and G. B. Mast, “Atomic polar tensors and the effective charge-charge flux model of infrared intensities,” J. Mol. Spectroscopy, 70, No. 2, 294–306 (1978).
A. J. Van Straten and W. M. A. Smit, “Bond charge parameters from integrated infrared intensities,” J. Mol. Spectroscopy, 62, No. 3, 297–312 (1976).
P. L. Prasad, “Infrared intensities: polar tensors and charge flux parameters,” J. Chem. Phys., 69, No. 10, 4403–4410 (1978).
J. H. Newton and W. B. Pearson, “Dipole moment derivatives and infrared intensities. II. Polar tensors in methyl halide molecules,” J. Chem. Phys., 64, No. 7, 3036–3049 (1976).
J. H. Newton and W. B. Person, “Dipole moment derivatives and infrared intensities. IV. Prediction of absolute infrared intensities of the fundamental vibrations of CF2 and CF3 radicals,” J. Chem. Phys., 68, No. 6, 2799–2805 (1978).
J. H. Newton and W. B. Person, “Dipole moment derivatives and infrared intensities. V. Atomic polar tensors from CH4,” J. Chem. Phys., 82, No. 2, 226–229 (1978).
L. A. Gribov, Theory of Infrared Intensities of Polyatomic Molecules [in Russian], Izd. AN SSSR, Moscow (1963).
Yu. P. Egorov, “Atomic interaction effects in hydrides and alkyl derivatives of group IV elements (C, Si, Ge, Sn),” Teor. Eksp. Khim., 1, No. 1, 30–40 (1965).
S. Higuchi, E. Kuno, S. Tanaka, and H. Kamada, “Some considerations about the substituent effect of the infrared absorption intensities of symmetric stretching and bending vibrations of methyl group,” Spectrochim. Acta, A28, No. 7, 1335–1346 (1972).
G. Van der Plaats and W. M. A. Smit, “CH stretching frequencies and C-H bond strengths of CH3X compounds,” J. Mol. Struct., 32, No. 2, 325–327 (1976).
N. N. Zatsepina, A. A. Kane, and I. F. Tupitsyn, “Quantum-chemical study of CH acidity in substituted alkanes,” Reakts. Sposobn. Org. Soedin., 12, No. 1, 177–191 (1975).
N. N. Zatsepina, A. A. Kane, and I. F. Tupitsyn, “Atomic electronic charges and 1H and 13C NMR chemical shifts of substituted methanes,” in: Thermodynamics and Kinetics of Chemical Processes [in Russian], GIPKh, Leningrad (1976), p. 59–68.
I. F. Tupitsyn, N. N. Zatsepina, N. S. Kolodina, and A. V. Kirova, “Electronic interactions in compounds of the type (CH3)nM and (CH3)n− MC6H5 studied by IR Spectroscopy,” Reakts. Sposobn., 8, No. 3, 765–785 (1971).
N. N. Zatsepina, I. F. Tupitsyn, B. B. Alipov, A. I. Belyashova, A. V. Kirova, and N. S. Kolodina, “Isotopic hydrogen exchange in alkyl groups in organic compounds of phosphorus and arsenic,” Reacts. Sposobn. Org. Soedin., 11, No. 2, 443–460 (1974).
N. N. Zatsepina, N. S. Kolodina, and I. F. Tupitsyn, “Electronic interactions in di- and trisubstituted methanes studied by IR Spectroscopy,” Reakts. Sposobn. Org. Soedin., 11, No. 2, 397–412 (1974).
N. G. Bakhshiev, Spectroscopy of Intermolecular Interactions [in Russian], Nauka, Leningrad (1972).
S. Saeki, M. Mizuno, and S. Kondo, “Infrared absorption intensities of methane and fluoromethanes,” Spectrochim. Acta, A32, No. 1, 403–413 (1976).
T. Miyazaki, T. Shigetani, and H. Yamamoto, “The abnormal absorption intensity of the C-H stretching vibration band in chloroform vapour. I. The CNDO calculation involving the 3 d orbitals,” Bull. Chem. Soc. Jpn., 45, No. 3, 678–682 (1972).
C. Edmiston and K. Ruedenberg, “Localized atomic and molecular orbitals,” Rev. Mod. Phys., 35, No. 3, 457–465 (1963).
H. H. Seydewitz and E. D. Schmid, “Study of the σ-electron distribution in azine by IR absorption intensities,” J. Chem. Phys., 58, No. 8, 3486–3492 (1973).
H. H. Seydewitz and E. D. Schmid, “Die Polarization der σ-Bindungen im Azulen,” Z. Naturforsch., A27, No. 1, 110–128 (1972).
C. Trindle and O. Sinanoglu, “Local orbital and bond index characterization of hybridization,” J. Am. Chem. Soc. 91, No. 4, 853–859 (1969).
D. C. McKean, “A correlation between isolated CH stretching frequencies and HCH bond angles in methyl groups,” J. Mol. Struct, 34, No. 2, 181–185 (1976).
D. C. McKean, J. L. Duncan, and L. Batt, “CH stretching frequencies, bond lengths, and dissociation energies,” Spectrochim. Acta., A29, No. 6, 1037–1049 (1973).
D. C. McKean, “Individual CH bond strengths in simple organic compounds: effects of conformation and substitution,” Chem. Soc. Rev., 7, No. 3, 399–423 (1978).
J. Hinze, “Elektronegativitat der Valenzzustande,” Fortschr. Chem. Forsch., 9, No. 3, 448–485 (1968).
V. A. Pal'm, Principles of the Quantitative Theory of Organic Reactions [in Russian], Khimiya, Leningrad (1968).
E. N. Tsvetkov, G. K. Semin, D. I. Lobanov, and M. I. Kabachnik, “Correlation of nuclear quadrupole resonance frequencies with some chemical constants in a series of aliphatic compounds,” Teor. Eksp. Khim., 4, No. 4, 452–462 (1968).
J. H. Goldstein, V. S. Watts, and L. S. Rattet, “13C satellite NMR spectra,” Progr. Nucl. Magn. Resonance Spectrosc., 8, No. 2, 103–162 (1971).
J. W. Emsley et al., High-Resolution NMR Spectroscopy, Pergamon (1966).
Author information
Authors and Affiliations
Additional information
Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 16, No. 3, pp. 300–307, May–June, 1980.
Rights and permissions
About this article
Cite this article
Tupitsyn, I.F., Kane, A.A. Quantum-chemical investigation of factors determining the intensity of ch vibration bands in the ir spectra of substituted methanes. Theor Exp Chem 16, 240–246 (1981). https://doi.org/10.1007/BF00517270
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00517270