Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel bonds. The indirect spin–spin coupling constants have been cal...
| Autor principal: | |
|---|---|
| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
Taylor and Francis Ltd.
2018
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 12323caa a22013817a 4500 | ||
|---|---|---|---|
| 001 | PAPER-25061 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241128131438.0 | ||
| 008 | 190410s2018 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85048880654 | |
| 030 | |a MOPHA | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Caputo, María Cristina | |
| 245 | 1 | 0 | |a Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| 260 | |b Taylor and Francis Ltd. |c 2018 | ||
| 270 | 1 | 0 | |m Alkorta, I.; Instituto de Química Médica (C.S.I.C.), Juan de la Cierva 3, Spain; email: ibon@iqm.csic.es |
| 504 | |a Pople, J.A., Schneider, W.G., Bernstein, H.J., (1959) High-resolution Nuclear Magnetic Resonance, , McGraw-Hill, New York | ||
| 504 | |a Emsley, J.W., Feeney, J., Sutcliffe, L.H., (1966) High-resolution Nuclear Magnetic Resonance Spectroscopy, , Pergamon, Oxford | ||
| 504 | |a Contreras, R.H., (2013) High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures, , Elsevier, Amsterdam:, editor | ||
| 504 | |a Jackowski, K., Jaszuński, M., (2016) Gas Phase NMR, Royal Society of Chemistry, , Royal Society of Chemistry, London: and, editors | ||
| 504 | |a Krivdin, L.B., Kalabin, G.A., (1988) Russ. Chem. Rev., 57, p. 1 | ||
| 504 | |a Krivdin, L.B., Kalabin, G.A., (1989) Prog. NMR Spectrosc., 21, p. 293 | ||
| 504 | |a Krivdin, L.B., Della, E.W., (1991) Prog. NMR Spectrosc., 23, p. 301 | ||
| 504 | |a Krivdin, L.B., Zinchenko, S.V., (1998) Curr. Org. Chem., 2, p. 173 | ||
| 504 | |a Contreras, R.H., Peralta, J.E., Giribet, C.G., Ruiz de Azua, M.C., Facelli, J.C., (2000) Ann. Rep. NMR Spectrosc., 41, p. 55 | ||
| 504 | |a Krivdin, L.B., (2018) Prog. NMR Spectrosc., 105, p. 54 | ||
| 504 | |a Ramsey, N.F., (1953) Phys. Rev., 91, p. 303 | ||
| 504 | |a Gräfenstein, J., Cremer, D., (2004) Chem. Phys. Lett., 383, p. 332 | ||
| 504 | |a Provasi, P.F., Caputo, M.C., Sauer, S.P.A., Alkorta, I., Elguero, J., (2012) Comput. Theoret. Chem., 998, p. 98 | ||
| 504 | |a Bürger, H., Sommer, S., Chem, J., (1991) Soc. Chem. Commun., 42, p. 456 | ||
| 504 | |a Del Bene, J.E., Provasi, P.F., Alkorta, I., Elguero, J., (2008) Magn. Res. Chem., 46, p. 1003 | ||
| 504 | |a Bürger, H., Schneider, W., Sommer, S., Thiel, W., Willner, H., (1991) J. Chem. Phys., 95, p. 5660 | ||
| 504 | |a Provasi, P.F., Aucar, G.A., Sauer, S.P.A., (2004) J. Phys. Chem. A, 108, p. 5393 | ||
| 504 | |a Sanchez, M., Provasi, P.F., Aucar, G.A., Sauer, S.P.A., (2005) Adv. Quantum Chem., 48, p. 161 | ||
| 504 | |a Faber, R., Sauer, S.P.A., (2012) Phys. Chem. Chem. Phys., 14, p. 16440 | ||
| 504 | |a Faber, R., Sauer, S.P.A., Gauss, J., (2017) J. Chem. Theory Comput., 13, p. 696 | ||
| 504 | |a Faber, R., Sauer, S.P.A., (2018) Theor. Chem. Acc., 137, p. 303 | ||
| 504 | |a Provasi, P.F., Aucar, G.A., Sanchez, M., Alkorta, I., Elguero, J., Sauer, S.P.A., (2005) J. Phys. Chem. A, 109, p. 6555 | ||
| 504 | |a Alkorta, I., Rozas, I., Elguero, J., (2001) J. Phys. Chem. A, 105, p. 743 | ||
| 504 | |a Bauzá, A., Mooibroek, T.J., Frontera, A., (2013) Angew. Chem., Int. Ed., 52, p. 12317 | ||
| 504 | |a Lane, J.R., Contreras Garcia, J., Piquemal, J.P., Miller, B.J., Kjaergaard, H.G., (2013) J. Chem. Theory Comput., 9, p. 3263 | ||
| 504 | |a Møller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618 | ||
| 504 | |a Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Pople, J.A., (2004), Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT; Dunning, T.H., Jr., (2000) J. Phys. Chem. A, 104, p. 9062 | ||
| 504 | |a Helgaker, T., Jaszunski, M., Ruud, K., (1999) Chem. Rev., 99, p. 293 | ||
| 504 | |a Sauer, S.P.A., (2011) Molecular Electromagnetism: ‘A Computational Chemistry Approach’, , Oxford University Press, Oxford | ||
| 504 | |a Krivdin, L.B., Contreras, R.H., (2007) Ann. Rep. NMR Spectrosc., 61, p. 133 | ||
| 504 | |a Vaara, J., (2007) Phys. Chem. Chem. Phys., 9, p. 5399 | ||
| 504 | |a Helgaker, T., Jaszunski, M., Pecul, M., (2008) Prog. Nucl. Magn. Reson. Spectrosc., 53, p. 249 | ||
| 504 | |a Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., Ruud, K., (2012) Chem. Rev., 112, p. 543 | ||
| 504 | |a Purvis, G.D., III, Bartlett, R.J., (1982) J. Chem. Phys., 76, p. 1910 | ||
| 504 | |a Scuseria, G.E., Scheiner, A.C., Lee, T.J., Rice, J.E., Schaefer, H.F., III, (1987) J. Chem. Phys., 86, p. 2881 | ||
| 504 | |a Stanton, J.F., Gauss, J., Watts, J.D., Bartlett, R.J., (1991) J. Chem. Phys., 94, p. 4334 | ||
| 504 | |a Hampel, C., Peterson, K.A., Werner, H.-J., (1992) Chem. Phys. Lett., 190, p. 1 | ||
| 504 | |a Sekino, H., Bartlett, R.J., (1986) J. Chem. Phys., 85, p. 3945 | ||
| 504 | |a Perera, S.A., Sekino, H., Bartlett, R.J., (1994) J. Chem. Phys., 101, p. 2186 | ||
| 504 | |a Perera, S.A., Nooijen, M., Bartlett, R.J., (1996) J. Chem. Phys., 104, p. 3290 | ||
| 504 | |a Auer, A.A., Gauss, J., (2001) J. Chem. Phys., 115, p. 1619 | ||
| 504 | |a Provasi, P., Aucar, G., Sauer, S.P.A., (2001) J. Chem. Phys., 115, p. 1324 | ||
| 504 | |a Barone, V., Provasi, P.F., Peralta, J.E., Snyder, J.P., Sauer, S.P.A., Contreras, R.H., (2003) J. Phys. Chem. A, 107, p. 4748 | ||
| 504 | |a For the Current Version, , http://www.cfour.de, CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, L.A. Mück, D.P. O’Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen and J. Olsen), and ECP routines by A.V. Mitin and C. van Wüllen | ||
| 504 | |a Rusakova, I.L., Krivdin, L.B., (2018) Mendeleev Commun., 28, p. 1 | ||
| 504 | |a Ruden, T.A., Ruud, K., (2004) Calculation of NMR and EPR Parameters: Theory and Applications, pp. 153-173. , Kaupp M., Malkin V.G., Bühl M., (eds), Wiley-VCH, Weinheim: chap. 10, and, edited by | ||
| 504 | |a Faber, R., Kaminsky, J., Sauer, S.P.A., (2016) Gas Phase NMR, pp. 219-268. , Jackowski K., Jaszunski M., (eds), Royal Society of Chemistry, London: Chap. 7, and, edited by | ||
| 504 | |a Ruud, K., Frediani, L., Cammi, R., Mennucci, B., (2003) Int. J. Mol. Sci., 4, p. 119 | ||
| 504 | |a Møgelhøj, A., Aidas, K., Mikkelsen, K.V., Sauer, S.P.A., Kongsted, J., (2009) J. Chem. Phys., 130, p. 134508 | ||
| 504 | |a Jackowski, K., Makulski, W., Szyprowska, A., Antusek, A., Jaszunski, M., (2009) Magn. Reson. Chem., 47, p. 857 | ||
| 504 | |a Sneskov, K., Stanton, J.F., (2012) Mol. Phys., 110, p. 2321 | ||
| 504 | |a Faber, R., Sauer, S.P.A., (2015) AIP Conf. Proc., 1702, p. 90035 | ||
| 504 | |a Wigglesworth, R.D., Raynes, W.T., Kirpekar, S., Oddershede, J., Sauer, S.P.A., (2000) J. Chem. Phys., 112, p. 736 | ||
| 504 | |a Wigglesworth, R.D., Raynes, W.T., Kirpekar, S., Oddershede, J., Sauer, S.P.A., (2000) J. Chem. Phys., 112, pp. 3735-3746. , R.D. Wigglesworth, W.T. Raynes, S. Kirpekar, J. Oddershede and S.P.A. Sauer, J. Chem. Phys. 114, 9192 (2001), and | ||
| 504 | |a Yachmenev, A., Yurchenko, S.N., Paidarová, I., Jensen, P., Thiel, W., Sauer, S.P.A., (2010) J. Chem. Phys., 132, p. 114305 | ||
| 504 | |a Ruden, T.A., Lutnæs, O.B., Helgaker, T., Ruud, K., (2003) J. Chem. Phys., 118, p. 9572 | ||
| 504 | |a Lutnæs, O.B., Ruden, T.A., Helgaker, T., (2004) Magn. Reson. Chem., 42, p. S117 | ||
| 504 | |a Hirata, S., Yagi, K., Perera, S.A., Yamazaki, S., Hirao, K., (2008) J. Chem. Phys., 128, p. 214305 | ||
| 504 | |a Pecul, M., Ruud, K., (2004) Magn. Reson. Chem., 42, p. S128 | ||
| 504 | |a Dobrowolski, J.C., Rode, J.E., Sadlej, J., (2011) Comp. Theor. Chem., 964, p. 148 | ||
| 504 | |a Alkorta, I., Elguero, J., (2004) Struct. Chem., 15, p. 117 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel bonds. The indirect spin–spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of water molecules. The exceptional sensitivity shown by these coupling constants to the presence of water molecules is quite notorious and can provide information on the bonding structure of the molecule. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group. |l eng | |
| 536 | |a Detalles de la financiación: 3240301376 | ||
| 536 | |a Detalles de la financiación: Universidad Nacional del Nordeste, 1017/15 | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Secretaría de Ciencia y Técnica, Universidad de Buenos Aires, W197 | ||
| 536 | |a Detalles de la financiación: Masonic Cancer Center, University of Minnesota | ||
| 536 | |a Detalles de la financiación: Ministerio de Economía, Industria y Competitividad, Gobierno de España, CTQ2015-63997-C2-2-P | ||
| 536 | |a Detalles de la financiación: Comunidad de Madrid, S2013/MIT2841 | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PIP0369 | ||
| 536 | |a Detalles de la financiación: MCC acknowledges financial support to the present research from CONICET [PIP0369] and Universidad de Buenos Aires [UBACYT,W197], IA acknowledges financial support from the Ministerio de Economía, Industria y Competitividad [Project No. CTQ2015-63997-C2-2-P] and Comunidad Autónoma de Madrid [S2013/MIT2841, Fotocarbon], P.F.P. acknowledges financial support from CONICET and UNNE [No. PI:15/F002 Res. 1017/15]; and SPAS thanks the Danish Center for Scientific Computing (DCSC) and the TWAS Visiting Expert Programmer [F.R. 3240301376] for financial support. | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires y IFIBA–CONICET-UBA, Ciudad Universitaria, Buenos Aires, Argentina | ||
| 593 | |a Instituto de Química Médica (C.S.I.C.), Madrid, Spain | ||
| 593 | |a Department of Physics–IMIT–CONICET, Northeastern University, Corrientes, Argentina | ||
| 593 | |a Department of Chemistry, University of Copenhagen, Copenhagen Ø, Denmark | ||
| 690 | 1 | 0 | |a DIFLUOROACETYLENE |
| 690 | 1 | 0 | |a HYDROGEN BOND |
| 690 | 1 | 0 | |a SPIN–SPIN COUPLING CONSTANTS |
| 690 | 1 | 0 | |a TETREL BOND |
| 690 | 1 | 0 | |a WEAK INTERACTION |
| 690 | 1 | 0 | |a HYDROGEN BONDS |
| 690 | 1 | 0 | |a MOLECULES |
| 690 | 1 | 0 | |a BONDING STRUCTURE |
| 690 | 1 | 0 | |a COMPUTATIONAL LEVEL |
| 690 | 1 | 0 | |a COUPLING CONSTANTS |
| 690 | 1 | 0 | |a DIFLUOROACETYLENE |
| 690 | 1 | 0 | |a INTRAMOLECULAR COUPLING |
| 690 | 1 | 0 | |a PRESENCE OF WATER |
| 690 | 1 | 0 | |a SPIN COUPLING CONSTANTS |
| 690 | 1 | 0 | |a WEAK INTERACTIONS |
| 690 | 1 | 0 | |a COMPLEXATION |
| 700 | 1 | |a Alkorta, I. | |
| 700 | 1 | |a Provasi, P.F. | |
| 700 | 1 | |a Sauer, S.P.A. | |
| 773 | 0 | |d Taylor and Francis Ltd., 2018 |g v. 116 |h pp. 2396-2405 |k n. 18 |p Mol. Phys. |x 00268976 |w (AR-BaUEN)CENRE-420 |t Molecular Physics | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-85048880654&doi=10.1080%2f00268976.2018.1488006&partnerID=40&md5=ae7e47d04a48dd28cd86d56f6e429fc0 |x registro |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1080/00268976.2018.1488006 |x doi |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo |x handle |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v116_n18_p2396_Caputo |x registro |y Registro en la Biblioteca Digital |
| 961 | |a paper_00268976_v116_n18_p2396_Caputo |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||