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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 64, 1988 - Issue 1
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Original Articles

The effects of rotation and vibration on the carbon-13 shielding, magnetizabilities and geometrical parameters of some methane isotopomers

W.T. Raynes Department of Chemistry, The University, Sheffield, S3 7HF, England
,
P.W. Fowler Department of Chemistry, The University, Sheffield, S3 7HF, England; Department of Chemistry, University of Exeter, Stocker Road, Exeter, EX4 4QD, England
,
P. Lazzeretti Department of Chemistry, The University, Sheffield, S3 7HF, England; Dipartimento di Chimica, Universit`a degli Studi di Modena, Via Campi 183, 41100, Modena, Italy
,
R. Zanasi Department of Chemistry, The University, Sheffield, S3 7HF, England; Dipartimento di Chimica, Universit`a degli Studi di Modena, Via Campi 183, 41100, Modena, Italy
&
M. Grayson Department of Chemistry, The University, Sheffield, S3 7HF, England
Pages 143-162 | Received 26 Nov 1987, Accepted 10 Dec 1987, Published online: 22 May 2008

Citations (56)

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R. D. WIGGLESWORTH & W. T. RAYNES S. P. A. SAUER and J. ODDERSHEDE. (1997) The calculation and analysis of isotope effects on the nuclear spinspin coupling constants of methane at various temperatures. Molecular Physics 92:1, pages 77-88.
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By SHEELA KIRPEKAR, THOMAS ENEVOLDSEN & JENS ODDERSHEDE. (1997) Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4. Molecular Physics 91:5, pages 897-908.
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Julieanne Dougherty & MarkA. Spackman. (1994) Accurate prediction of static dipole polarizabilities with moderately sized basis sets. Molecular Physics 82:1, pages 193-209.
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J. Geertsen, J. Oddershede, W.T. Raynes & T.L. Marvin. (1994) Accurate ab initio carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule. Molecular Physics 82:1, pages 29-50.
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A.T. Wong, G.B. Bacskay, N.S. Hush & M.P. Bogaard. (1991) Ab initio polarizability derivatives for methane: an application to Raman intensities of overtone and combination bands. Molecular Physics 74:5, pages 1037-1064.
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P. Lazzeretti, R. Zanasi & W.T. Raynes. (1989) Carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule. Molecular Physics 66:4, pages 831-846.
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W.T. Raynes, P. Lazzeretti & R. Zanasi. (1988) Vibration-rotation effects on the polarizabilities of CH4 and CD4 calculated from an ab initio polarizability surface. Molecular Physics 64:6, pages 1061-1071.
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Articles from other publishers (49)

Karol Jackowski & Mateusz A. Słowiński. (2023) Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH4-nFn Series of Molecules as the Example. Molecules 28:3, pages 1499.
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Irina L. Rusakova. (2022) Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances. Magnetochemistry 8:5, pages 50.
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Jürgen Gräfenstein. (2020) The Structure of the “Vibration Hole” around an Isotopic Substitution—Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts. Molecules 25:12, pages 2915.
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Jürgen Gräfenstein. (2019) Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory. The Journal of Chemical Physics 151:24.
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Cynthia J. Jameson. 2016. Gas Phase NMR. Gas Phase NMR 1 51 .
Vitali Tugarinov. (2014) Indirect use of deuterium in solution NMR studies of protein structure and hydrogen bonding. Progress in Nuclear Magnetic Resonance Spectroscopy 77, pages 49-68.
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Hechao Sun, Dong Long, Rafael Brüschweiler & Vitali Tugarinov. (2013) Carbon Relaxation in 13 C α –H α and 13 C α –D α Spin Pairs as a Probe of Backbone Dynamics in Proteins . The Journal of Physical Chemistry B 117:5, pages 1308-1320.
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Thierry Rohmer, Jörg Matysik & Franz Mark. (2011) Solvation and Crystal Effects in Bilirubin Studied by NMR Spectroscopy and Density Functional Theory. The Journal of Physical Chemistry A 115:42, pages 11696-11714.
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Kin S. Yang & Bruce Hudson. (2010) Computation of Deuterium Isotope Perturbation of 13 C NMR Chemical Shifts of Alkanes: A Local Mode Zero-Point Level Approach . The Journal of Physical Chemistry A 114:46, pages 12283-12290.
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Vipin Agarwal, Yi Xue, Bernd Reif & Nikolai R. Skrynnikov. (2008) Protein Side-Chain Dynamics As Observed by Solution- and Solid-State NMR Spectroscopy: A Similarity Revealed. Journal of the American Chemical Society 130:49, pages 16611-16621.
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Ying Zhang, Xin Xu & Yijing Yan. (2008) Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants. Journal of Computational Chemistry 29:11, pages 1798-1807.
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P J P de Oliveira & F E Jorge. (2008) Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations. Journal of Physics B: Atomic, Molecular and Optical Physics 41:14, pages 145101.
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Yan Zhao & Donald G. Truhlar. (2008) Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional. The Journal of Physical Chemistry A 112:30, pages 6794-6799.
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Mikkel Bo Hansen, Ove Christiansen, Daniele Toffoli & Jacob Kongsted. (2008) A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. The Journal of Chemical Physics 128:17.
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M. Jaszuński & K. Jackowski. 2008. Precision Physics of Simple Atoms and Molecules. Precision Physics of Simple Atoms and Molecules 233 260 .
Karol Jackowski & Michał Jaszuński. (2007) Nuclear magnetic moments from NMR spectra—Experimental gas phase studies and nuclear shielding calculations. Concepts in Magnetic Resonance Part A 30A:5, pages 246-260.
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Andrea Ligabue, Stephan P. A. Sauer & Paolo Lazzeretti. (2007) Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory. The Journal of Chemical Physics 126:15.
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Andrej Antušek, Karol Jackowski, Michał Jaszuński, Włodzimierz Makulski & Marcin Wilczek. (2005) Nuclear magnetic dipole moments from NMR spectra. Chemical Physics Letters 411:1-3, pages 111-116.
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Alk Dransfeld. (2004) Isotope effects on nuclear magnetic shieldings calculated by including zero-point vibration corrections: the VMF approach. Chemical Physics 298:1-3, pages 47-53.
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Per-Olof Åstrand & Kenneth Ruud. (2003) Zero-point vibrational contributions to fluorine shieldings in organic molecules. Phys. Chem. Chem. Phys. 5:22, pages 5015-5020.
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Perttu Lantto, Juha Vaara, Anu M. Kantola, Ville-Veikko Telkki, Bernd Schimmelpfennig, Kenneth Ruud & Jukka Jokisaari. (2002) Relativistic Spin−Orbit Coupling Effects on Secondary Isotope Shifts of 13 C Nuclear Shielding in CX 2 (X = O, S, Se, Te) . Journal of the American Chemical Society 124:11, pages 2762-2771.
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Catherine H. Gee & William T. Raynes. (2000) Nuclear motion effects on the 13C, 19F and 1H shielding in methyl fluoride. Chemical Physics Letters 330:5-6, pages 595-602.
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Kenneth Ruud, Per-Olof Åstrand & Peter R. Taylor. (2000) An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules. The Journal of Chemical Physics 112:6, pages 2668-2683.
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Per-Olof Åstrand, Kenneth Ruud & Peter R. Taylor. (2000) Calculation of the vibrational wave function of polyatomic molecules. The Journal of Chemical Physics 112:6, pages 2655-2667.
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Nickolai M. Sergeyev, Natalia D. Sergeyeva & William T. Raynes. (1999) Isotope Effects on the17O,1H Coupling Constant and the17O–{1H} Nuclear Overhauser Effect in Water. Journal of Magnetic Resonance 137:2, pages 311-315.
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Karol Jackowski, Michał Jaszuński, Włodzimierz Makulski & Juha Vaara. (1998) Rovibrationally Averaged Nuclear Shielding Constants in OCS. Journal of Magnetic Resonance 135:2, pages 444-453.
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Juhani Lounila, Juha Vaara, Yrjö Hiltunen, Anja Pulkkinen, Jukka Jokisaari, Mika Ala-Korpela & Kenneth Ruud. (1997) Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide. The Journal of Chemical Physics 107:5, pages 1350-1361.
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W. T. Raynes & M. Nightingale. (1996) Calculation of13C shielding of the isotopomers CH3Cl, CH2DCl, CHD2Cl, and CD3Cl. International Journal of Quantum Chemistry 60:1, pages 529-534.
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Cynthia J. Jameson. 2007. eMagRes. eMagRes.
Jürgen Gauss & John F. Stanton. (1996) Perturbative treatment of triple excitations in coupled-cluster calculations of nuclear magnetic shielding constants. The Journal of Chemical Physics 104:7, pages 2574-2583.
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Per-Olof Åstrand & Kurt V. Mikkelsen. (1996) Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule. The Journal of Chemical Physics 104:2, pages 648-653.
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Predrag Novak, Zlatko Meić & Heinz Sterk. (1996) Conformational dependence of deuterium-induced isotope effects on the olefinic one-bond 13 C– 1 H and three-bond 1 H– 2 H coupling constants in cis- and trans-stilbene . J. Chem. Soc., Perkin Trans. 2:11, pages 2531-2536.
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Jürgen Gauss & John F. Stanton. (1995) Coupled-cluster calculations of nuclear magnetic resonance chemical shifts. The Journal of Chemical Physics 103:9, pages 3561-3577.
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Jürgen Gauss. (1994) GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic shielding constants. Chemical Physics Letters 229:3, pages 198-203.
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N.M. Sergeyev, N.D. Sergeyeva & W.T. Raynes. (1994) Nonadditivity of D/H isotope effects on 13C chemical shifts in halomethanes. Chemical Physics Letters 221:5-6, pages 385-392.
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Angel C. de Dios & Cynthia J. Jameson. 1994. 1 69 .
Jürgen Gauss. (1993) Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts. The Journal of Chemical Physics 99:5, pages 3629-3643.
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Jan Geertsen, Jens Oddershede & William T. Raynes. (2005) Angular dependence of geminal spin–spin coupling constants in a prototype CH 2 group. J (H,H) versus interbond angle in methane . Magnetic Resonance in Chemistry 31:8, pages 722-725.
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Cynthia J. Jameson & Angel C. Dios. 1993. Nuclear Magnetic Shieldings and Molecular Structure. Nuclear Magnetic Shieldings and Molecular Structure 95 116 .
W. T. Raynes. 1993. Nuclear Magnetic Shieldings and Molecular Structure. Nuclear Magnetic Shieldings and Molecular Structure 401 420 .
William T. Raynes, Jan Geertsen & Jens Oddershede. (1992) Unexpected differential sensitivity of nuclear spin—spin coupling constants to bond stretching in methane. Chemical Physics Letters 197:4-5, pages 516-524.
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William Thomas Raynes & Brian Bennett. (2005) Intermolecular and intramolecular effects on the 1 H and 13 C shielding in some gaseous hydrocarbons at various temperatures—theory and discussion . Magnetic Resonance in Chemistry 29:9, pages 955-961.
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Brian Bennett & William Thomas Raynes. (2005) Intermolecular and intramolecular effects on the 1 H and 13 C shielding in some gaseous hydrocarbons at various temperatures—experimental results . Magnetic Resonance in Chemistry 29:9, pages 946-954.
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Cynthia J. Jameson, Angel C. de Dios & A. Keith Jameson. (1991) Nuclear magnetic shielding of nitrogen in ammonia. The Journal of Chemical Physics 95:2, pages 1069-1079.
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Jan Geertsen, Jens Oddershede, W.T Raynes & Gustavo E Scuseria. (1991) Nuclear spin-spin coupling in the methane isotopomers. Journal of Magnetic Resonance (1969) 93:3, pages 458-471.
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David Buttar & Brian C. Webster. (1991) Vibrationally averaged β-hyperfine coupling constants for the muonium-substituted ethyl radical. J. Chem. Soc., Faraday Trans. 87:18, pages 2901-2905.
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Cynthia J. Jameson. 1991. Theoretical Models of Chemical Bonding. Theoretical Models of Chemical Bonding 457 519 .
B. Bennett & W.T. Raynes. (1989) Temperature dependent carbon-13 and proton isotope shifts of some isotopomers of methane. Spectrochimica Acta Part A: Molecular Spectroscopy 45:12, pages 1267-1271.
Crossref
B. Bennett, W.T. Raynes & C.W. Anderson. (1989) Temperature dependences of J(C,H) and J(C,D) in 13CH4 and some of its deuterated isotopomers. Spectrochimica Acta Part A: Molecular Spectroscopy 45:8, pages 821-827.
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