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

E.M. Brown; D.A. Wann; D.W.H. Rankin

doi:10.1016/j.molstruc.2010.09.013

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

E.M. Brown, D.A. Wann, D.W.H. Rankin

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed. © 2010 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	102-110
Journal	JOURNAL OF MOLECULAR STRUCTURE
Volume	984
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2010.09.013
Publication status	Published - 15 Dec 2010

Bibliographical note

Cited By (since 1996):2

Export Date: 1 October 2013

Source: Scopus

CODEN: JMOSB

doi: 10.1016/j.molstruc.2010.09.013

Language of Original Document: English

Correspondence Address: Rankin, D. W. H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected]

References: Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Cradock, S., Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) J. Am. Chem. Soc., 110, p. 2758; Liescheski, P.B., Rankin, D.W.H., (1989) J. Mol. Struct., 196, p. 1; Cradock, S., Muir, J.M., Rankin, D.W.H., (1990) J. Mol. Struct., 220, p. 205; Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) Acta Chem. Scand., Ser. A, 42, p. 338; Anderson, D.G., Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1990) J. Mol. Struct., 216, p. 181; Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1991) J. Magn. Reson., 91, p. 316; Blake, A.J., Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1990) J. Mol. Struct., 240, p. 95; Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1991) J. Mol. Struct., 245, p. 369; Anderson, D.G., Blake, A.J., Blom, R., Cradock, S., Rankin, D.W.H., (1991) Acta Chem. Scand., 45, p. 158; Blom, R., Rankin, D.W.H., Robertson, H.E., (1990) Acta Chem. Scand., 44, p. 978; R. Blom, D.W.H. Rankin, unpublished observationsDomenicano, A., (1992) Accurate Molecular Structures, pp. 437-468; Wann, D.A., Masters, S.L., Robertson, H.E., Rankin, D.W.H., (2007) J. Phys. Chem. A, 111, p. 7882; Brown, E.M., McCaffrey, P.D., Wann, D.A., Rankin, D.W.H., (2008) Phys. Chem. Chem. Phys., 10, p. 738; Väänänen, T., Jokisaari, J., Lounila, J., (1982) J. Magn. Reson., 49, p. 73; Väänänen, T., Jokisaari, J., Lounila, J., (1983) J. Magn. Reson., 54, p. 436; Doraiswamy, S., Sharma, S.D., (1983) J. Mol. Struct., 110, p. 81; Lounila, J., Diehl, P., (1984) Mol. Phys., 52, p. 827; Diehl, P., Kellerhals, H.P., Niederberger, W., (1971) J. Magn. Reson., 4, p. 352; Ernst, L., Lincoln, D.N., Wray, V., (1976) J. Magn. Reson., 21, p. 115; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Pulkkinen, A., Jokisaari, J., Väänänen, T., (1986) J. Mol. Struct., 144, p. 359; Singh, O.P., Yadav, J.S., Yadav, R.A., (1987) Proc. Indian Acad. Sci., 99, p. 159; Aped, P., Allinger, N.L., (1992) J. Am. Chem. Soc., 114, p. 1; Hedberg, L., Mills, I.M., (1993) J. Mol. Spectrosc., 160, p. 117; Portalone, G., Domenicano, A., Hargittai, I., (1984) J. Mol. Struct., 118, p. 53; Domenicano, A., Substituted benzene derivatives (1998) Stereochemical Applications of Gas-Phase Electron Diffraction, Part B: Structural Information for Selected Classes of Compounds, , I. Hargittai, M. Hargittai (Eds.) VCH Publishers, Weinheim, Germany (and references therein); Nygaard, L., Bojesen, I., Pederson, T., Rastrup-Anderson, J., (1968) J. Mol. Struct., 2, p. 209; Bock, C.W., Trachtman, M., George, P., (1985) J. Mol. Struct. (THEOCHEM), 122, p. 155; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc. Dalton Trans., p. 954; Cradock, S., Koprowski, J., Rankin, D.W.H., (1981) J. Mol. Struct., 77, p. 113; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2496; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245

Keywords

Anisotropy of indirect couplings
Difluorobenzene
Electron diffraction
Liquid crystal NMR
Molecular structure
Combined analysis
Dipolar couplings
Experimental data
Experimental techniques
Gas electron diffraction
Gas phase electron diffractions
High-accuracy
Indirect couplings
Liquid crystal solvent
NMR data
Rotation constants
Rotational spectroscopy
Anisotropy
Couplings
Electrons
Liquid crystals
Nuclear magnetic resonance spectroscopy
Crystal structure

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10.1016/j.molstruc.2010.09.013

http://www.scopus.com/inward/record.url?eid=2-s2.0-78649335844&partnerID=40&md5=315dd274504bef76dee538cb4a510713

Cite this

@article{aca28ab3a6e44049a2bbb0b658cf037e,

title = "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",

abstract = "In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

keywords = "Anisotropy of indirect couplings, Difluorobenzene, Electron diffraction, Liquid crystal NMR, Molecular structure, Combined analysis, Dipolar couplings, Experimental data, Experimental techniques, Gas electron diffraction, Gas phase electron diffractions, High-accuracy, Indirect couplings, Liquid crystal solvent, NMR data, Rotation constants, Rotational spectroscopy, Anisotropy, Couplings, Electrons, Liquid crystals, Nuclear magnetic resonance spectroscopy, Crystal structure",

author = "E.M. Brown and D.A. Wann and D.W.H. Rankin",

note = "Cited By (since 1996):2 Export Date: 1 October 2013 Source: Scopus CODEN: JMOSB doi: 10.1016/j.molstruc.2010.09.013 Language of Original Document: English Correspondence Address: Rankin, D. W. H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Cradock, S., Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) J. Am. Chem. Soc., 110, p. 2758; Liescheski, P.B., Rankin, D.W.H., (1989) J. Mol. Struct., 196, p. 1; Cradock, S., Muir, J.M., Rankin, D.W.H., (1990) J. Mol. Struct., 220, p. 205; Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) Acta Chem. Scand., Ser. A, 42, p. 338; Anderson, D.G., Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1990) J. Mol. Struct., 216, p. 181; Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1991) J. Magn. Reson., 91, p. 316; Blake, A.J., Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1990) J. Mol. Struct., 240, p. 95; Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1991) J. Mol. Struct., 245, p. 369; Anderson, D.G., Blake, A.J., Blom, R., Cradock, S., Rankin, D.W.H., (1991) Acta Chem. Scand., 45, p. 158; Blom, R., Rankin, D.W.H., Robertson, H.E., (1990) Acta Chem. Scand., 44, p. 978; R. Blom, D.W.H. Rankin, unpublished observationsDomenicano, A., (1992) Accurate Molecular Structures, pp. 437-468; Wann, D.A., Masters, S.L., Robertson, H.E., Rankin, D.W.H., (2007) J. Phys. Chem. A, 111, p. 7882; Brown, E.M., McCaffrey, P.D., Wann, D.A., Rankin, D.W.H., (2008) Phys. Chem. Chem. Phys., 10, p. 738; V{\"a}{\"a}n{\"a}nen, T., Jokisaari, J., Lounila, J., (1982) J. Magn. Reson., 49, p. 73; V{\"a}{\"a}n{\"a}nen, T., Jokisaari, J., Lounila, J., (1983) J. Magn. Reson., 54, p. 436; Doraiswamy, S., Sharma, S.D., (1983) J. Mol. Struct., 110, p. 81; Lounila, J., Diehl, P., (1984) Mol. Phys., 52, p. 827; Diehl, P., Kellerhals, H.P., Niederberger, W., (1971) J. Magn. Reson., 4, p. 352; Ernst, L., Lincoln, D.N., Wray, V., (1976) J. Magn. Reson., 21, p. 115; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Pulkkinen, A., Jokisaari, J., V{\"a}{\"a}n{\"a}nen, T., (1986) J. Mol. Struct., 144, p. 359; Singh, O.P., Yadav, J.S., Yadav, R.A., (1987) Proc. Indian Acad. Sci., 99, p. 159; Aped, P., Allinger, N.L., (1992) J. Am. Chem. Soc., 114, p. 1; Hedberg, L., Mills, I.M., (1993) J. Mol. Spectrosc., 160, p. 117; Portalone, G., Domenicano, A., Hargittai, I., (1984) J. Mol. Struct., 118, p. 53; Domenicano, A., Substituted benzene derivatives (1998) Stereochemical Applications of Gas-Phase Electron Diffraction, Part B: Structural Information for Selected Classes of Compounds, , I. Hargittai, M. Hargittai (Eds.) VCH Publishers, Weinheim, Germany (and references therein); Nygaard, L., Bojesen, I., Pederson, T., Rastrup-Anderson, J., (1968) J. Mol. Struct., 2, p. 209; Bock, C.W., Trachtman, M., George, P., (1985) J. Mol. Struct. (THEOCHEM), 122, p. 155; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc. Dalton Trans., p. 954; Cradock, S., Koprowski, J., Rankin, D.W.H., (1981) J. Mol. Struct., 77, p. 113; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2496; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245",

year = "2010",

month = dec,

day = "15",

doi = "10.1016/j.molstruc.2010.09.013",

language = "English",

volume = "984",

pages = "102--110",

journal = "JOURNAL OF MOLECULAR STRUCTURE",

issn = "0022-2860",

publisher = "Elsevier",

number = "1-3",

}

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. / Brown, E.M.; Wann, D.A.; Rankin, D.W.H.
In: JOURNAL OF MOLECULAR STRUCTURE, Vol. 984, No. 1-3, 15.12.2010, p. 102-110.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - 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

AU - Brown, E.M.

AU - Wann, D.A.

AU - Rankin, D.W.H.

N1 - Cited By (since 1996):2 Export Date: 1 October 2013 Source: Scopus CODEN: JMOSB doi: 10.1016/j.molstruc.2010.09.013 Language of Original Document: English Correspondence Address: Rankin, D. W. H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected] References: Blake, A.J., Brain, P.T., McNab, H., Miller, J., Morrison, C.A., Parsons, S., Rankin, D.W.H., Smart, B.A., (1996) J. Phys. Chem., 100, p. 12280; Brain, P.T., Morrison, C.A., Parsons, S., Rankin, D.W.H., (1996) J. Chem. Soc., Dalton Trans., p. 4589; Mitzel, N.W., Rankin, D.W.H., (2003) Dalton Trans., p. 3650; Cradock, S., Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) J. Am. Chem. Soc., 110, p. 2758; Liescheski, P.B., Rankin, D.W.H., (1989) J. Mol. Struct., 196, p. 1; Cradock, S., Muir, J.M., Rankin, D.W.H., (1990) J. Mol. Struct., 220, p. 205; Liescheski, P.B., Rankin, D.W.H., Robertson, H.E., (1988) Acta Chem. Scand., Ser. A, 42, p. 338; Anderson, D.G., Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1990) J. Mol. Struct., 216, p. 181; Cradock, S., Liescheski, P.B., Rankin, D.W.H., (1991) J. Magn. Reson., 91, p. 316; Blake, A.J., Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1990) J. Mol. Struct., 240, p. 95; Blom, R., Cradock, S., Davidson, S.L., Rankin, D.W.H., (1991) J. Mol. Struct., 245, p. 369; Anderson, D.G., Blake, A.J., Blom, R., Cradock, S., Rankin, D.W.H., (1991) Acta Chem. Scand., 45, p. 158; Blom, R., Rankin, D.W.H., Robertson, H.E., (1990) Acta Chem. Scand., 44, p. 978; R. Blom, D.W.H. Rankin, unpublished observationsDomenicano, A., (1992) Accurate Molecular Structures, pp. 437-468; Wann, D.A., Masters, S.L., Robertson, H.E., Rankin, D.W.H., (2007) J. Phys. Chem. A, 111, p. 7882; Brown, E.M., McCaffrey, P.D., Wann, D.A., Rankin, D.W.H., (2008) Phys. Chem. Chem. Phys., 10, p. 738; Väänänen, T., Jokisaari, J., Lounila, J., (1982) J. Magn. Reson., 49, p. 73; Väänänen, T., Jokisaari, J., Lounila, J., (1983) J. Magn. Reson., 54, p. 436; Doraiswamy, S., Sharma, S.D., (1983) J. Mol. Struct., 110, p. 81; Lounila, J., Diehl, P., (1984) Mol. Phys., 52, p. 827; Diehl, P., Kellerhals, H.P., Niederberger, W., (1971) J. Magn. Reson., 4, p. 352; Ernst, L., Lincoln, D.N., Wray, V., (1976) J. Magn. Reson., 21, p. 115; Sipachev, V.A., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Pulkkinen, A., Jokisaari, J., Väänänen, T., (1986) J. Mol. Struct., 144, p. 359; Singh, O.P., Yadav, J.S., Yadav, R.A., (1987) Proc. Indian Acad. Sci., 99, p. 159; Aped, P., Allinger, N.L., (1992) J. Am. Chem. Soc., 114, p. 1; Hedberg, L., Mills, I.M., (1993) J. Mol. Spectrosc., 160, p. 117; Portalone, G., Domenicano, A., Hargittai, I., (1984) J. Mol. Struct., 118, p. 53; Domenicano, A., Substituted benzene derivatives (1998) Stereochemical Applications of Gas-Phase Electron Diffraction, Part B: Structural Information for Selected Classes of Compounds, , I. Hargittai, M. Hargittai (Eds.) VCH Publishers, Weinheim, Germany (and references therein); Nygaard, L., Bojesen, I., Pederson, T., Rastrup-Anderson, J., (1968) J. Mol. Struct., 2, p. 209; Bock, C.W., Trachtman, M., George, P., (1985) J. Mol. Struct. (THEOCHEM), 122, p. 155; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc. Dalton Trans., p. 954; Cradock, S., Koprowski, J., Rankin, D.W.H., (1981) J. Mol. Struct., 77, p. 113; Hinchley, S.L., Robertson, H.E., Borisenko, K.B., Turner, A.R., Johnston, B.F., Rankin, D.W.H., Ahmadian, M., Cowley, A.H., (2004) Dalton Trans., p. 2496; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 100, p. 245

PY - 2010/12/15

Y1 - 2010/12/15

N2 - In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed. © 2010 Elsevier B.V. All rights reserved.

AB - In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed. © 2010 Elsevier B.V. All rights reserved.

KW - Anisotropy of indirect couplings

KW - Difluorobenzene

KW - Electron diffraction

KW - Liquid crystal NMR

KW - Molecular structure

KW - Combined analysis

KW - Dipolar couplings

KW - Experimental data

KW - Experimental techniques

KW - Gas electron diffraction

KW - Gas phase electron diffractions

KW - High-accuracy

KW - Indirect couplings

KW - Liquid crystal solvent

KW - NMR data

KW - Rotation constants

KW - Rotational spectroscopy

KW - Anisotropy

KW - Couplings

KW - Electrons

KW - Liquid crystals

KW - Nuclear magnetic resonance spectroscopy

KW - Crystal structure

U2 - 10.1016/j.molstruc.2010.09.013

DO - 10.1016/j.molstruc.2010.09.013

M3 - Article

SN - 0022-2860

VL - 984

SP - 102

EP - 110

JO - JOURNAL OF MOLECULAR STRUCTURE

JF - JOURNAL OF MOLECULAR STRUCTURE

IS - 1-3

ER -