Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

M.E. Defonsi Lestard; M.E. Tuttolomondo; E.L. Varetti; D.A. Wann; H.E. Robertson; D.W.H. Rankin; A.B. Altabef

doi:10.1016/j.molstruc.2010.10.009

Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

M.E. Defonsi Lestard, M.E. Tuttolomondo, E.L. Varetti, D.A. Wann, H.E. Robertson, D.W.H. Rankin, A.B. Altabef

Chemistry

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

Abstract

The molecular structure of trimethylsilyl trifluoromethanesulfonate, CF 3SO 2OSi(CH 3) 3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311++G(d,p) and 6-311G++(3df,3pd) basis sets. Both experimental and theoretical data indicate that only one gauche conformer is possible by rotating about the O-S bond. The anomeric effect is a fundamental stereoelectronic interaction and presents a profound influence on the electronic geometry. We have investigated the origin of the anomeric effect by means of NBO and AIM analysis. A natural bond orbital analysis showed that the lpπ[O bonded to Si)] → σ[C-S] hyperconjugative interaction favors the gauche conformation. In addition, comparison of the structural and stereoelectronic properties of the title molecule with those of silyl trifluoromethanesulfonate and methyl trifluoromethanesulfonate has been carried out. © 2010 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	376-382
Journal	JOURNAL OF MOLECULAR STRUCTURE
Volume	984
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2010.10.009
Publication status	Published - 15 Dec 2010

Bibliographical note

Export Date: 1 October 2013

Source: Scopus

CODEN: JMOSB

doi: 10.1016/j.molstruc.2010.10.009

Language of Original Document: English

Correspondence Address: Altabef, A. B.; INQUINOA - CONICET, Instituto de Química Física, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN S. M. de Tucumán, Argentina; email: [email protected]

References: J.S. Hrkach, K. Matyjaszewski, Defense Technical Information Center, 1989Suzuki, M., Noyori, R., (1982) J. Synth. Org. Chem. Jpn., 40, p. 534; Colvin, E.W., (1981) Silicon and Organic Synthesis, , Butterworth London; Weber, W.P., (1983) Silicon Reagents for Organic Synthesis, , Springer Berlin; Fleming, I., (1979) Comprehensive Organic Chemistry, 3. , Pergamon Oxford; Jahangir, J., MacLean, D.B., Holland, H.L., (1986) Can. J. Chem. Commun., 64, p. 1031; Murata, S., Suzuki, M., Noyori, R., (1988) Tetrahedron, 44, p. 4259; Fernandez, L.E., Ben Altabef, A., Varetti, E.L., (2000) J. Mol. Struct., 553, p. 255; Tuttolomondo, M.E., Argañaraz, P.E., Varetti, E.L., Hayes, S.A., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, A., (2007) Eur. J. Inorg. Chem., 10, p. 1381; Trautner, F., Ben Altabef, A., Fernández, L.E., Varetti, E.L., Oberhammer, H., (1999) Inorg. Chem., 38, p. 3051; Fernandez, L.E., Ben Altabef, A., Navarro, A., Fernandez Gómez, M., Varetti, E.L., (2000) Spectrochim. Acta A, 56, p. 11001; Tuttolomondo, M.E., Fernández, L.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2004) Spectrochim. Acta A, 60, p. 611; Tuttolomondo, M.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2005) J. Raman Spectrosc., 36, p. 427; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; 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. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 2, p. 245; http://www.nsccs.ac.ukFrisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision C.02, , Gaussian, Inc. Wallingford, CT; Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Becke, D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; (1997) Phys. Rev. Lett., 78, p. 1396. , Erratum; Alamo, C., Barone, V., (1998) J. Chem. Phys., 108, p. 664; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Glendening, E.D., Badenhoop, J.K., Reed, A.D., Carpenter, J.E., Weinhold, F.F., (1996) Theoretical Chemistry Institute, , University of Wisconsin Madison, WI; 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; Bader, R.F.W., Atoms in Molecules (1990) A Quantum Theory, , Clarendon Press Oxford; Biegler-König, F., Schönbohm, J., Bayles, D., (2001) J. Comput. Chem., 22, p. 545; Duncan, J.L., (1974) Mol. Phys., 28, p. 1177; Millefiori, S., Alparone, A., (1998) J. Chem. Soc., Faraday Trans., 94, p. 25; Radom, L., Hehre, W.J., Pople, J.A., (1972) J. Am. Chem. Soc., 94, p. 2371; Radom, L., Pople, J.A., (1970) J. Am. Chem. Soc., 92, p. 4786; Bond, D., Schleyer, P.V.R., (1990) J. Org. Chem., 55, p. 1003

Keywords

ab initio calculations
DFT calculations
Fourier-type expansion
Gas electron diffraction
Internal barrier to rotation
Natural bond orbital analysis
Ab initio calculations
DFT calculation
Fourier
Calculations
Electron diffraction
Rapid thermal annealing
Rotation
Sulfur compounds

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10.1016/j.molstruc.2010.10.009

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Cite this

Defonsi Lestard, M. E., Tuttolomondo, M. E., Varetti, E. L., Wann, D. A., Robertson, H. E., Rankin, D. W. H., & Altabef, A. B. (2010). Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates. JOURNAL OF MOLECULAR STRUCTURE, 984(1-3), 376-382. https://doi.org/10.1016/j.molstruc.2010.10.009

@article{60661c481c284a7c80e296dfca953f57,

title = "Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates",

abstract = "The molecular structure of trimethylsilyl trifluoromethanesulfonate, CF 3SO 2OSi(CH 3) 3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311++G(d,p) and 6-311G++(3df,3pd) basis sets. Both experimental and theoretical data indicate that only one gauche conformer is possible by rotating about the O-S bond. The anomeric effect is a fundamental stereoelectronic interaction and presents a profound influence on the electronic geometry. We have investigated the origin of the anomeric effect by means of NBO and AIM analysis. A natural bond orbital analysis showed that the lpπ[O bonded to Si)] → σ[C-S] hyperconjugative interaction favors the gauche conformation. In addition, comparison of the structural and stereoelectronic properties of the title molecule with those of silyl trifluoromethanesulfonate and methyl trifluoromethanesulfonate has been carried out. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

keywords = "ab initio calculations, DFT calculations, Fourier-type expansion, Gas electron diffraction, Internal barrier to rotation, Natural bond orbital analysis, Ab initio calculations, DFT calculation, Fourier, Calculations, Electron diffraction, Rapid thermal annealing, Rotation, Sulfur compounds",

author = "{Defonsi Lestard}, M.E. and M.E. Tuttolomondo and E.L. Varetti and D.A. Wann and H.E. Robertson and D.W.H. Rankin and A.B. Altabef",

note = "Export Date: 1 October 2013 Source: Scopus CODEN: JMOSB doi: 10.1016/j.molstruc.2010.10.009 Language of Original Document: English Correspondence Address: Altabef, A. B.; INQUINOA - CONICET, Instituto de Qu{\'i}mica F{\'i}sica, Universidad Nacional de Tucum{\'a}n, San Lorenzo 456, T4000CAN S. M. de Tucum{\'a}n, Argentina; email: [email protected] References: J.S. Hrkach, K. Matyjaszewski, Defense Technical Information Center, 1989Suzuki, M., Noyori, R., (1982) J. Synth. Org. Chem. Jpn., 40, p. 534; Colvin, E.W., (1981) Silicon and Organic Synthesis, , Butterworth London; Weber, W.P., (1983) Silicon Reagents for Organic Synthesis, , Springer Berlin; Fleming, I., (1979) Comprehensive Organic Chemistry, 3. , Pergamon Oxford; Jahangir, J., MacLean, D.B., Holland, H.L., (1986) Can. J. Chem. Commun., 64, p. 1031; Murata, S., Suzuki, M., Noyori, R., (1988) Tetrahedron, 44, p. 4259; Fernandez, L.E., Ben Altabef, A., Varetti, E.L., (2000) J. Mol. Struct., 553, p. 255; Tuttolomondo, M.E., Arga{\~n}araz, P.E., Varetti, E.L., Hayes, S.A., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, A., (2007) Eur. J. Inorg. Chem., 10, p. 1381; Trautner, F., Ben Altabef, A., Fern{\'a}ndez, L.E., Varetti, E.L., Oberhammer, H., (1999) Inorg. Chem., 38, p. 3051; Fernandez, L.E., Ben Altabef, A., Navarro, A., Fernandez G{\'o}mez, M., Varetti, E.L., (2000) Spectrochim. Acta A, 56, p. 11001; Tuttolomondo, M.E., Fern{\'a}ndez, L.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2004) Spectrochim. Acta A, 60, p. 611; Tuttolomondo, M.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2005) J. Raman Spectrosc., 36, p. 427; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; 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. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 2, p. 245; http://www.nsccs.ac.ukFrisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision C.02, , Gaussian, Inc. Wallingford, CT; M{\o}ller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Becke, D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; (1997) Phys. Rev. Lett., 78, p. 1396. , Erratum; Alamo, C., Barone, V., (1998) J. Chem. Phys., 108, p. 664; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Glendening, E.D., Badenhoop, J.K., Reed, A.D., Carpenter, J.E., Weinhold, F.F., (1996) Theoretical Chemistry Institute, , University of Wisconsin Madison, WI; 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; Bader, R.F.W., Atoms in Molecules (1990) A Quantum Theory, , Clarendon Press Oxford; Biegler-K{\"o}nig, F., Sch{\"o}nbohm, J., Bayles, D., (2001) J. Comput. Chem., 22, p. 545; Duncan, J.L., (1974) Mol. Phys., 28, p. 1177; Millefiori, S., Alparone, A., (1998) J. Chem. Soc., Faraday Trans., 94, p. 25; Radom, L., Hehre, W.J., Pople, J.A., (1972) J. Am. Chem. Soc., 94, p. 2371; Radom, L., Pople, J.A., (1970) J. Am. Chem. Soc., 92, p. 4786; Bond, D., Schleyer, P.V.R., (1990) J. Org. Chem., 55, p. 1003",

year = "2010",

month = dec,

day = "15",

doi = "10.1016/j.molstruc.2010.10.009",

language = "English",

volume = "984",

pages = "376--382",

journal = "JOURNAL OF MOLECULAR STRUCTURE",

issn = "0022-2860",

publisher = "Elsevier",

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Defonsi Lestard, ME, Tuttolomondo, ME, Varetti, EL, Wann, DA, Robertson, HE, Rankin, DWH & Altabef, AB 2010, 'Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates', JOURNAL OF MOLECULAR STRUCTURE, vol. 984, no. 1-3, pp. 376-382. https://doi.org/10.1016/j.molstruc.2010.10.009

TY - JOUR

T1 - Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

AU - Defonsi Lestard, M.E.

AU - Tuttolomondo, M.E.

AU - Varetti, E.L.

AU - Wann, D.A.

AU - Robertson, H.E.

AU - Rankin, D.W.H.

AU - Altabef, A.B.

N1 - Export Date: 1 October 2013 Source: Scopus CODEN: JMOSB doi: 10.1016/j.molstruc.2010.10.009 Language of Original Document: English Correspondence Address: Altabef, A. B.; INQUINOA - CONICET, Instituto de Química Física, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN S. M. de Tucumán, Argentina; email: [email protected] References: J.S. Hrkach, K. Matyjaszewski, Defense Technical Information Center, 1989Suzuki, M., Noyori, R., (1982) J. Synth. Org. Chem. Jpn., 40, p. 534; Colvin, E.W., (1981) Silicon and Organic Synthesis, , Butterworth London; Weber, W.P., (1983) Silicon Reagents for Organic Synthesis, , Springer Berlin; Fleming, I., (1979) Comprehensive Organic Chemistry, 3. , Pergamon Oxford; Jahangir, J., MacLean, D.B., Holland, H.L., (1986) Can. J. Chem. Commun., 64, p. 1031; Murata, S., Suzuki, M., Noyori, R., (1988) Tetrahedron, 44, p. 4259; Fernandez, L.E., Ben Altabef, A., Varetti, E.L., (2000) J. Mol. Struct., 553, p. 255; Tuttolomondo, M.E., Argañaraz, P.E., Varetti, E.L., Hayes, S.A., Wann, D.A., Robertson, H.E., Rankin, D.W.H., Ben Altabef, A., (2007) Eur. J. Inorg. Chem., 10, p. 1381; Trautner, F., Ben Altabef, A., Fernández, L.E., Varetti, E.L., Oberhammer, H., (1999) Inorg. Chem., 38, p. 3051; Fernandez, L.E., Ben Altabef, A., Navarro, A., Fernandez Gómez, M., Varetti, E.L., (2000) Spectrochim. Acta A, 56, p. 11001; Tuttolomondo, M.E., Fernández, L.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2004) Spectrochim. Acta A, 60, p. 611; Tuttolomondo, M.E., Navarro, A., Varetti, E.L., Ben Altabef, A., (2005) J. Raman Spectrosc., 36, p. 427; Huntley, C.M., Laurenson, G.S., Rankin, D.W.H., (1980) J. Chem. Soc., Dalton Trans., p. 954; Fleischer, H., Wann, D.A., Hinchley, S.L., Borisenko, K.B., Lewis, J.R., Mawhorter, R.J., Robertson, H.E., Rankin, D.W.H., (2005) Dalton Trans., p. 3221; 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. 2469; Ross, A.W., Fink, M., Hilderbrandt, R., (1992) International Tables for Crystallography, 2, p. 245; http://www.nsccs.ac.ukFrisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision C.02, , Gaussian, Inc. Wallingford, CT; Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618; Becke, D., (1993) J. Chem. Phys., 98, p. 5648; Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; (1997) Phys. Rev. Lett., 78, p. 1396. , Erratum; Alamo, C., Barone, V., (1998) J. Chem. Phys., 108, p. 664; McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639; Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A., (1980) J. Chem. Phys., 72, p. 650; Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265; Sipachev, V.A., (1985) J. Mol. Struct., 121, p. 143; Sipachev, V.A., (2001) J. Mol. Struct., 567, p. 67; Glendening, E.D., Badenhoop, J.K., Reed, A.D., Carpenter, J.E., Weinhold, F.F., (1996) Theoretical Chemistry Institute, , University of Wisconsin Madison, WI; 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; Bader, R.F.W., Atoms in Molecules (1990) A Quantum Theory, , Clarendon Press Oxford; Biegler-König, F., Schönbohm, J., Bayles, D., (2001) J. Comput. Chem., 22, p. 545; Duncan, J.L., (1974) Mol. Phys., 28, p. 1177; Millefiori, S., Alparone, A., (1998) J. Chem. Soc., Faraday Trans., 94, p. 25; Radom, L., Hehre, W.J., Pople, J.A., (1972) J. Am. Chem. Soc., 94, p. 2371; Radom, L., Pople, J.A., (1970) J. Am. Chem. Soc., 92, p. 4786; Bond, D., Schleyer, P.V.R., (1990) J. Org. Chem., 55, p. 1003

PY - 2010/12/15

Y1 - 2010/12/15

N2 - The molecular structure of trimethylsilyl trifluoromethanesulfonate, CF 3SO 2OSi(CH 3) 3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311++G(d,p) and 6-311G++(3df,3pd) basis sets. Both experimental and theoretical data indicate that only one gauche conformer is possible by rotating about the O-S bond. The anomeric effect is a fundamental stereoelectronic interaction and presents a profound influence on the electronic geometry. We have investigated the origin of the anomeric effect by means of NBO and AIM analysis. A natural bond orbital analysis showed that the lpπ[O bonded to Si)] → σ[C-S] hyperconjugative interaction favors the gauche conformation. In addition, comparison of the structural and stereoelectronic properties of the title molecule with those of silyl trifluoromethanesulfonate and methyl trifluoromethanesulfonate has been carried out. © 2010 Elsevier B.V. All rights reserved.

AB - The molecular structure of trimethylsilyl trifluoromethanesulfonate, CF 3SO 2OSi(CH 3) 3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311++G(d,p) and 6-311G++(3df,3pd) basis sets. Both experimental and theoretical data indicate that only one gauche conformer is possible by rotating about the O-S bond. The anomeric effect is a fundamental stereoelectronic interaction and presents a profound influence on the electronic geometry. We have investigated the origin of the anomeric effect by means of NBO and AIM analysis. A natural bond orbital analysis showed that the lpπ[O bonded to Si)] → σ[C-S] hyperconjugative interaction favors the gauche conformation. In addition, comparison of the structural and stereoelectronic properties of the title molecule with those of silyl trifluoromethanesulfonate and methyl trifluoromethanesulfonate has been carried out. © 2010 Elsevier B.V. All rights reserved.

KW - ab initio calculations

KW - DFT calculations

KW - Fourier-type expansion

KW - Gas electron diffraction

KW - Internal barrier to rotation

KW - Natural bond orbital analysis

KW - Ab initio calculations

KW - DFT calculation

KW - Fourier

KW - Calculations

KW - Electron diffraction

KW - Rapid thermal annealing

KW - Rotation

KW - Sulfur compounds

U2 - 10.1016/j.molstruc.2010.10.009

DO - 10.1016/j.molstruc.2010.10.009

M3 - Article

SN - 0022-2860

VL - 984

SP - 376

EP - 382

JO - JOURNAL OF MOLECULAR STRUCTURE

JF - JOURNAL OF MOLECULAR STRUCTURE

IS - 1-3

ER -