Abstract
This work deals with first-principles investigation of the electronic structure of the BF3 ∙H2O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF3 ∙H2O complex and the nuclear quadrupole interaction parameters for the excited nuclear state 19F* (I = 5/2) of the fluorine nuclei have been studied. Our investigation shows that the complexation bond BO between the BF3 and H2O units is strongly influenced by the larger electronegativity of Oxygen as compared to Nitrogen in BF3 ∙NH3. The quadrupole coupling constants of 19F* and the asymmetry parameter are however quite close to those for BF3 ∙NH3. The likely reasons for these features of these two important catalytic systems are suggested.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Greenwood, N.N., Earnshaw, A.: Chemistry of the Elements. Butterworth-Heineman, Oxford (1998)
Pink, R.H., Dubey, A., Mahato, D.N., Badu, S.R., Scheicher, R.H., Mahanti, M.K., Huang, M.B., Saha, H.P., Chow, Lee, Das, T.P.: Theory of electronic structure and nuclear quadrupole interactions in the BF3–NH3 complex and methyl derivatives. Hyperfine Interact. doi:10.1007/s10751-008-9636-6
Mahato, D.N., Pink, R.H., Badu, S.R., Scheicher, R.H., Dubey, A., Saha, H.P., Chow, L., Mahanti, M.K., Huang, M.B., Das, T.P.: First-principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules. Hyperfine Interact. doi:10.1007/s10751-008-9611-2
Roothaan, C.C.J.: New developments in Molecular Orbital Theory. Rev. Mod. Phys. 23, 69–89 (1951)
Das, T.P.: Theory of origin of hyperfine interactions in atomic systems. Hyperfine Interact. 34, 149 (1987)
Das, T.P., Hahn, E.L.: Nuclear Quadrupole Resonance Spectroscopy, pp. 173–179. Academic, New York (1958)
Bertholdt, K., Frank, M., Gubitz, F., Kreische, W., Lösch, B., Ott, Ch., Rösler, B., Schneider, M., Schwab, F., Stammler, K., Weeske, G.: Nuclear quadrupole interaction in solid HF and trifluoroaminoboranes. J. Mol. Struct. 192, 199 (1989)
Gaussian 03, Revision C.02, Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A. Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A.: Gaussian, Wallingford CT (2004)
Aryal, M.M., Mishra, D.R., Paudyal, D.D., Byahut, S., Maharjan, N.B., Adhikari, N.P., Scheicher, R.H., Jeong, Junho, Badu, S.R., Pink, R.H., Chow, Lee, Das, T.P.: Understanding nuclear quadrupole interactions of 35Cl, 79Br and 129I and binding energies of solid halogens at first-principles level. Hyperfine Interact. (accepted for publication)
Mishra, K.C., Duff, K.J., Das, T.P.: New values of quadrupole moments of fluorine nuclei. Phys. Rev. B 25, 3389 (1982)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Dubey, A., Saha, H.P., Pink, R.H. et al. Nuclear quadrupole interactions and electronic structure of BF3 ∙H2O complex. Hyperfine Interact 176, 45–50 (2007). https://doi.org/10.1007/s10751-008-9632-x
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10751-008-9632-x