Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 52, 1984 - Issue 4
Submit an article Journal homepage
16
Views
75
CrossRef citations to date
0
Altmetric
Original Articles

The effects of the correlation between vibration and rotation of partially oriented molecules on the N.M.R. parameters

An application of the theory to the structure determination of benzene

J. Lounila Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056, Basel, SwitzerlandView further author information
&
P. Diehl Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056, Basel, Switzerland
Pages 827-845 | Received 17 Nov 1983, Accepted 08 Feb 1984, Published online: 22 Aug 2006

Citations (75)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (16)

G. Celebre, G. De Luca & M. Longeri. (2010) Exploiting the information content of dipolar couplings: determination of the temperature dependence of the inter-ring twist angle of biphenyl dissolved in uniaxial mesophases. Liquid Crystals 37:6-7, pages 923-933.
Read now
Giorgio Celebre, Giuseppina De Luca, Marcello Longeri & Giuseppe Pileio. (2007) Calculated Versus “Experimental” Force Fields: The Influence in the Structure Determination of Benzene by NMR Spectroscopy in Liquid Crystal Solvents. Molecular Crystals and Liquid Crystals 465:1, pages 289-299.
Read now
R. Seydoux, O. Muenster & P. Diehl. (1994) 3He NMR in Liquid Crystals: Measurement of Local Magnetic Fields. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 250:1, pages 99-108.
Read now
AngelL. Esteban & MaríaP. Galache. (1994) Proton and carbon-13 NMR study of partially oriented 1,4-dioxane Determination of the r α structure and of bond contributions to the orientation. Molecular Physics 82:2, pages 303-312.
Read now
MaríaP. Galache & AngelL. Esteban. (1993) The structure and ring puckering vibrations of thietane from its dipolar couplings. Molecular Physics 79:5, pages 1137-1142.
Read now
P. Diehl & R. Ugolini. (1990) Orientation Studies by NMR on Polycyclic Aromatic Molecules Dissolved in Nematic Liquid Crystals. Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics 188:1, pages 119-127.
Read now
M. Kellerhals & P. Diehl. (1989) Orientation Studies by NMR on Chlorobenzenes in Nematic Liquid Crystals. Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics 174:1, pages 127-139.
Read now
E.W. Bastiaan, L. Huis & C. MacLean. (1989) Study of angular correlation by N.M.R. of magnetically aligned molecules. Molecular Physics 67:3, pages 615-632.
Read now
A. Pulkkinen, Y. Hiltunen & J. Jokisaari. (1988) Dimethylmercury in mixtures of thermotropic nematogens. Liquid Crystals 3:6-7, pages 737-744.
Read now
Juhani Lounila, Jukka Jokisaari & YrjÖ Hiltunen. (1988) A special method of deformational correction in N.M.R. of molecules dissolved in liquid crystals. Liquid Crystals 3:6-7, pages 731-736.
Read now
Juhani Lounila. (1988) The anisotropic forces acting on the bonds of benzene in liquid crystals. Liquid Crystals 3:6-7, pages 723-730.
Read now
J. Lounila, R. Wasser & P. Diehl. (1987) Effects of anharmonic vibrations on molecular properties. Molecular Physics 62:1, pages 19-31.
Read now
R. Wasser, J. Lounila & P. Diehl. (1986) An NMR Study of the Anisotropic Forces Acting on the Segments of Ammonia and Phosphine in Liquid Crystals. Molecular Crystals and Liquid Crystals 141:1-2, pages 51-67.
Read now
Gary Drobny & John Listerud. (1986) Pure absorption multiple quantum spectra of molecules dissolved in liquid crystalline solvents. Molecular Physics 58:6, pages 1021-1031.
Read now
Juhani Lounila. (1986) Vibration-rotation correlation of weakly oriented molecules. Molecular Physics 58:5, pages 897-918.
Read now
A.J. van der Est, P.B. Barker, E.E. Burnell, C.A. de Lange & J.G. Snijders. (1985) N.M.R. of methanes in liquid crystal mixtures. Molecular Physics 56:1, pages 161-169.
Read now

Articles from other publishers (59)

Kolja Them. (2021) From molecular quantum electrodynamics at finite temperatures to nuclear magnetic resonance. Journal of Physics Communications 5:2, pages 025011.
Crossref
Patricio Provasi, María Luisa Jimeno, Ibon Alkorta, Felipe Reviriego, José Elguero & Jukka Jokisaari. (2016) The 1 H NMR spectrum of pyrazole in a nematic phase . Magnetic Resonance in Chemistry 54:8, pages 637-640.
Crossref
E. Elliott Burnell, Adrian C. J. Weber, Ronald Y. Dong, W. Leo Meerts & Cornelis A. de Lange. (2015) A model-free temperature-dependent conformational study of n -pentane in nematic liquid crystals . The Journal of Chemical Physics 142:2.
Crossref
Giorgio Celebre, Giuseppina De Luca & Maria Enrica Di Pietro. (2011) Experimental Assessment of the Vibration-Reorientation Contribution to Liquid Crystal NMR Dipolar Couplings: The Case of Tetramethylallene Dissolved in a Nematic Mesophase. The Journal of Physical Chemistry B 115:38, pages 11119-11126.
Crossref
Jukka Jokisaari. 2007. Encyclopedia of Magnetic Resonance. Encyclopedia of Magnetic Resonance.
Ewan M. Brown, Derek A. Wann & David W.H. Rankin. (2010) Anisotropy of indirect couplings and accurate molecular structures of 1,2- and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data. Journal of Molecular Structure 984:1-3, pages 102-110.
Crossref
Anu M. Kantola, Perttu Lantto, Juha Vaara & Jukka Jokisaari. (2010) Carbon and proton shielding tensors in methyl halides. Physical Chemistry Chemical Physics 12:11, pages 2679.
Crossref
Pekka Tallavaara & Jukka Jokisaari. (2008) An alternative NMR method to determine nuclear shielding anisotropies for molecules in liquid-crystalline solutions with 13C shielding anisotropy of methyl iodide as an example. Physical Chemistry Chemical Physics 10:12, pages 1681.
Crossref
Pekka Tallavaara & Jukka Jokisaari. (2008) Behavior of Liquid Crystals Confined to Mesoporous Materials as Studied by 13 C NMR Spectroscopy of Methyl Iodide and Methane as Probe Molecules . The Journal of Physical Chemistry B 112:3, pages 764-775.
Crossref
Astghik A. Shahkhatuni, Aleksan G. Shahkhatuni, Henry A. Panosyan, Aleksandr B. Sahakyan, In‐Ja L. Byeon & Angela M. Gronenborn. (2007) Assessment of solvent effects: do weak alignment media affect the structure of the solute?. Magnetic Resonance in Chemistry 45:7, pages 557-563.
Crossref
Peter Diehl. 2007. Encyclopedia of Magnetic Resonance. Encyclopedia of Magnetic Resonance.
Jukka Jokisaari. 2007. Encyclopedia of Magnetic Resonance. Encyclopedia of Magnetic Resonance.
Peter Diehl. 2007. Encyclopedia of Magnetic Resonance. Encyclopedia of Magnetic Resonance.
Anu M. Kantola, Susanna Ahola, Juha Vaara, Jani Saunavaara & Jukka Jokisaari. (2007) Experimental and quantum-chemical determination of the 2 H quadrupole coupling tensor in deuterated benzenes . Phys. Chem. Chem. Phys. 9:4, pages 481-490.
Crossref
Giorgio Celebre, Maria Concistré, Giuseppina De Luca, Marcello Longeri & Giuseppe Pileio. (2006) Intrinsic Information Content of NMR Dipolar Couplings: A Conformational Investigation of 1,3‐Butadiene in a Nematic Phase. ChemPhysChem 7:9, pages 1930-1943.
Crossref
Henri Tervonen, Jani Saunavaara, L. Petri Ingman & Jukka Jokisaari. (2006) 19 F Single-Quantum and 19 F− 33 S Heteronuclear Multiple-Quantum Coherence NMR of SF 6 in Thermotropic Nematogens and in the Gas Phase . The Journal of Physical Chemistry B 110:33, pages 16232-16238.
Crossref
C. Aroulanda, G. Celebre, G. De Luca & M. Longeri. (2006) Molecular Ordering and Structure of Quasi-spherical Solutes by Liquid Crystal NMR and Monte Carlo Simulations:  The Case of Norbornadiene. The Journal of Physical Chemistry B 110:21, pages 10485-10496.
Crossref
Maria Concistré, Luana De Lorenzo, Giuseppina De Luca, Marcello Longeri, Giuseppe Pileio & Guido Raos. (2005) Conformational Analysis of 2,2‘-Bithiophene:  A 1 H Liquid Crystal NMR Study Using the 13 C Satellite Spectra . The Journal of Physical Chemistry A 109:44, pages 9953-9963.
Crossref
Giuseppina De Luca, Marcello Longeri, Giuseppe Pileio & Perttu Lantto. (2005) NMR Spectroscopy Investigation of the Cooperative Nature of the Internal Rotational Motions in Acetophenone. ChemPhysChem 6:10, pages 2086-2098.
Crossref
Astghik A. Shahkhatuni. (2005) Solvent independence of structural parameters of furan and thiophene in some liquid crystalline solvents. Journal of Molecular Structure 743:1-3, pages 217-222.
Crossref
Giorgio Celebre, Giuseppina De Luca, Marcello Longeri, Giuseppe Pileio & James W. Emsley. (2004) Is styrene planar in liquid phases?. The Journal of Chemical Physics 120:15, pages 7075-7084.
Crossref
Philippe Lesot, Muriel Sarfati & Jacques Courtieu. (2003) Natural Abundance Deuterium NMR Spectroscopy in Polypeptide Liquid Crystals as a New and Incisive Means for the Enantiodifferentiation of Chiral Hydrocarbons. Chemistry – A European Journal 9:8, pages 1724-1745.
Crossref
Juha Vaara, Jukka Jokisaari, Roderick E. Wasylishen & David L. Bryce. (2002) Spin–spin coupling tensors as determined by experiment and computational chemistry. Progress in Nuclear Magnetic Resonance Spectroscopy 41:3-4, pages 233-304.
Crossref
Kaori Inoue, Hiroshi Takeuchi & Shigehiro Konaka. (2001) Molecular Structures of Related Compounds of Mesogens Studied by 1 H NMR Using a Liquid Crystal Solvent:  Tolan and trans -Azobenzene . The Journal of Physical Chemistry A 105:27, pages 6711-6716.
Crossref
Jaakko Kaski, Perttu Lantto, Tapio T. Rantala, Jyrki Schroderus, Juha Vaara & Jukka Jokisaari. (1999) Experimental and Theoretical Study of the Spin−Spin Coupling Tensors in Methylsilane. The Journal of Physical Chemistry A 103:48, pages 9669-9677.
Crossref
Juhani Lounila, Yrjö Hiltunen, Kari Tuppurainen, Anja Pulkkinen & Reino Laatikainen. (1999) Solvent dependence of rotational energetics and formyl-proton long-range spin-spin coupling behavior of 2,6-dichloro- and 2,6-dinitrobenzaldehydes using dipolar couplings and temperature dependence of long-range couplings. Canadian Journal of Chemistry 77:11, pages 1788-1796.
Crossref
Juha Vaara, Jaakko Kaski & Jukka Jokisaari. (1999) Indirect Fluorine Coupling Anisotropies in p -Difluorobenzene:  Implications to Orientation and Structure Determination of Fluorinated Liquid Crystals . The Journal of Physical Chemistry A 103:29, pages 5675-5684.
Crossref
Hiroshi Takeuchi & Shigehiro Konaka. (1998) 1H-NMR study of 1,2,3- and 1,3,5-trichlorobenzenes simultaneously dissolved in liquid crystals: structures and bond interaction tensors. Journal of Molecular Structure 471:1-3, pages 73-78.
Crossref
E. E. Burnell & C. A. de Lange. (1998) Prediction from Molecular Shape of Solute Orientational Order in Liquid Crystals. Chemical Reviews 98:6, pages 2359-2388.
Crossref
Jaakko Kaski, Perttu Lantto, Juha Vaara & Jukka Jokisaari. (1998) Experimental and Theoretical ab I nitio Study of the 13 C− 13 C Spin−Spin Coupling and 1 H and 13 C Shielding Tensors in Ethane, Ethene, and Ethyne . Journal of the American Chemical Society 120:16, pages 3993-4005.
Crossref
Kaori Inoue, Nobuhiko Kuze, Masayuki Tanabe, Hiroshi Takeuchi, Toru Egawa & Shigehiro Konaka. (1997) Determination of the molecular structure of γ-picoline in the gas phase and in liquid crystal solvents. Journal of Molecular Structure 413-414, pages 81-91.
Crossref
Juha Vaara & Yrjö Hiltunen. (1997) Deuterium quadrupole coupling tensors in methyl halides: Ab initio effective core potential and liquid crystal nuclear magnetic resonance study . The Journal of Chemical Physics 107:6, pages 1744-1752.
Crossref
Elliott Burnell. 1997. Optical, Electric and Magnetic Properties of Molecules. Optical, Electric and Magnetic Properties of Molecules 327 334 .
Giorgio Celebre, Giuseppina De Luca & Marcello Longeri. 2007. eMagRes. eMagRes 335 350 .
Jaakko Kaski, Juha Vaara & Jukka Jokisaari. (1996) 13 C− 13 C Spin−Spin Coupling Tensors in Benzene As Determined Experimentally by Liquid Crystal NMR and Theoretically by ab Initio Calculations . Journal of the American Chemical Society 118:37, pages 8879-8886.
Crossref
A. L. Esteban & M. P. Galache. (2005) Determination of the molecular structure of s ‐trioxane by NMR of partially oriented molecules . Magnetic Resonance in Chemistry 33:10, pages 831-834.
Crossref
N. Suryaprakash, C. L. Khetrapal & P. Diehl. (2005) Quinazoline–iodine interaction as studied by NMR in nematic solutions. Magnetic Resonance in Chemistry 30:10, pages 940-943.
Crossref
Juhani Lounila & Tapio T. Rantala. (1991) Effects of repulsion and dispersion forces in liquid crystals: Alignment and deformation of solute . Physical Review A 44:10, pages 6641-6651.
Crossref
N. Suryaprakash, R. Ugolini & P. Diehl. (2005) The pyrimidine‐iodine interaction; a study of complex formation by NMR of oriented molecules. Magnetic Resonance in Chemistry 29:10, pages 1024-1027.
Crossref
Juhani Lounila & Peter Diehl. (1991) Anisotropic solute–solvent interactions in liquid crystals: An analysis of dipolar and quadrupolar couplings of methane in nematic solvents. The Journal of Chemical Physics 94:3, pages 1785-1795.
Crossref
Stephen Cradock, Phillip B Liescheski & David W.H Rankin. (1991) Supplementing liquid-crystal NMR data with data from electron diffraction and rovibrational spectroscopy to determine a more precise and accurate structure for p-dichlorobenzene. Journal of Magnetic Resonance (1969) 91:2, pages 316-325.
Crossref
Juhani Lounila, Mika Ala-Korpela & Jukka Jokisaari. (1990) A special method for analyzing anisotropic nuclear magnetic resonance parameters: Acetonitrile in liquid crystals. The Journal of Chemical Physics 93:12, pages 8514-8523.
Crossref
Y. Hiltunen & J. Jokisaari. (1990) 1H, 13C and 29Si NMR of tetramethylsilane in liquid crystals. Chemical Physics Letters 175:6, pages 585-588.
Crossref
R. Ugolini & P. Diehl. (1990) NMR of partially oriented iodobenzene; A determination of the rα structure and of bond-contributions to the degree of order. Journal of Molecular Structure 216, pages 325-332.
Crossref
R. Wasser & P. Diehl. (1990) Determination of the r? structure corrected for correlated deformation and of the bond contributions to the degree of order of 1,3-butadiene by NMR of the partially oriented molecule. Structural Chemistry 1:2-3, pages 259-263.
Crossref
Juhani Lounila, Mika Ala-Korpela & Jukka Jokisaari. 1990. 25th Congress Ampere on Magnetic Resonance and Related Phenomena. 25th Congress Ampere on Magnetic Resonance and Related Phenomena 345 346 .
R. Wasser, M. Kellerhals & P. Diehl. (2005) Proton NMR study of partially oriented benzene and chlorobenzene: Determination of the r α structure and of bond contributions to the orientation . Magnetic Resonance in Chemistry 27:4, pages 335-339.
Crossref
R Wasser & P Diehl. (1989) Limitations on the NMR determination of structural corrections for correlated deformation of partially oriented linear molecules. Journal of Magnetic Resonance (1969) 81:1, pages 121-128.
Crossref
Phillip B. Liescheski & David W.H. Rankin. (1988) Determination of the rα structure of thiophene by combined analysis of electron diffraction, liquid crystal NMR and rotational data. Journal of Molecular Structure 178, pages 227-241.
Crossref
Y. Hiltunen, J. Jokisaari, J. Lounila, A. Pulkkinen & G. Dombi. (1988) NMR geometry and interaction parameters of methylisocyanide in various liquid-crystalline environments. Chemical Physics Letters 148:4, pages 353-357.
Crossref
Yrjö Hiltunen & Jukka Jokisaari. (1987) Determination of 1H and 13C shielding anisotropies for 1,3,5-trichlorobenzene in nematic liquid crystal mixtures. Journal of Magnetic Resonance (1969) 75:2, pages 213-221.
Crossref
R Wasser & P Diehl. (2005) Determination of the r α structures of ethylene and 1,1‐difluoroethylene by NMR of partially oriented molecules allowing for correlated deformation . Magnetic Resonance in Chemistry 25:9, pages 766-770.
Crossref
P. Diehl, M. Kellerhals, J. Lounila, R. Wasser, Y. Hiltunen, J. Jokisaari & T. Väänänen. (2005) NMR structure of partially oriented tellurophene: Correction of molecular deformations and determination of bond interaction parameters. Magnetic Resonance in Chemistry 25:3, pages 244-247.
Crossref
M. Kellerhals, P. Diehl, J. Lounila & R. Wasser. (1987) Determination of the rα-structure of cyclopropane by NMR of partially oriented molecules allowing for the correlation between vibration and rotation. Journal of Molecular Structure 156:3-4, pages 255-260.
Crossref
J. Jokisaari, Y. Hiltunen & J. Lounila. (1986) Methyl fluoride–13C in nematic liquid crystals: Anisotropy of the indirect 13C–19F spin–spin coupling and of the 1H, 13C, and 19F chemical shieldings. The Journal of Chemical Physics 85:6, pages 3198-3202.
Crossref
P. Diehl. (2005) Detection and localization of solvent effects on the structure of molecules with C 3 or C 2 v symmetries derived from NMR spectra in anisotropic solvents . Magnetic Resonance in Chemistry 24:8, pages 667-669.
Crossref
Jukka Jokisaari & Yrjö Hiltunen. (1986) Deuteron quadrupole coupling constants of methyl bromide-d3 and bromoform-d determined by 2H NMR in mixtures of nematic liquid crystals. Journal of Magnetic Resonance (1969) 67:2, pages 319-327.
Crossref
Jukka Jokisaari, Yrjö Hiltunen & Helena Heikkilä. (2005) Solute molecular structure determination by NMR: Furan in liquid crystal mixtures. Magnetic Resonance in Chemistry 23:9, pages 725-727.
Crossref
J Lounila, P Diehl, Y Hiltunen & J Jokisaari. (1985) An analysis of the NMR data for methyl iodide and methyl fluoride in liquid-crystal solvents allowing for the correlation between vibration and rotation. Journal of Magnetic Resonance (1969) 61:2, pages 272-283.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.