|
|
一类新型含平面四配位硅基化合物的计算研究
|
Abstract:
研究了一类新型含平面四配位硅的化合物的分子结构与性质。选用较高精度的量子化学计算方法，密度泛函理论结合适中的基组，对计算结果进行静电势和前线轨道分析，表明这类含有平面四配位硅基化合物的分子具有稳定的电子和几何结构。
A new class of planar tetra-coordinate molecular structure and properties of silicon compounds were studied. High precision of calculation method of quantum chemistry and density functional theory combined with moderate base groups is selected to calculate the electrostatic potential and the frontier molecular orbital analysis results. The results show that this kind of containing planar tetra-coordinate molecules of silicon compounds has the stable electronic and geometric structures.
| [1] | van’t Hoff, J.H. (1874) Sur les formules de strucutre dans I’espace. Archives Neerlandaises des Sciences Exactes et Naturelles, 9, 445-454. |
| [2] | Pauling, L.C. (1960) The Nature of the Chemical Bond. 3rd Edition, Cornell University Press, Ithaca. |
| [3] | Hoffmann, R., Alder, R.W. and Wilcox, C.F. (1970) Planar Tetracoordinate Carbon. Journal of the American Chemical Society, 92, 4992-4993. https://doi.org/10.1021/ja00719a044 |
| [4] | Boldyrev, A.I. and Simons, J. (1998) Tetracoordinated Planar Carbon in Pentaatomic Molecules. Journal of the American Chemical Society, 120, 7967-7972. https://doi.org/10.1021/ja981236u |
| [5] | Wang, Z.-X. and Schleyer, P.R. (2001) Families of Molecules with Planar Pentacoordinate Carbons, Science, 292, 2465-2469. https://doi.org/10.1126/science.1060000 |
| [6] | Fang, L., Lu, X., Mo, X., Zhang, X. and Gui, C. (2022) Performance of Impregnated Paper Decorated Blockboard Manufactured Using HDF as Equilibrium Layer. Materials (Basel), 15, 6342-6350.
https://doi.org/10.3390/ma15186342 |
| [7] | Justo Alonso, M., Moazami, T.N., Liu, P., J？rgensen, R.B. and Mathisen, H.M. (2022) Assessing the Indoor Air Quality and Their Predictor Variable in 21 Home Offices during the Covid-19 Pandemic in Norway. Building and Environment, 225, 109580-109589. https://doi.org/10.1016/j.buildenv.2022.109580 |
| [8] | Surawattanasakul, V., Sirikul, W., Sapbamrer, R., et al. (2022) Respiratory Symptoms and Skin Sick Building Syndrome among Office Workers at University Hospital, Chiang Mai, Thailand: Associations with Indoor Air Quality, AIRMED Project. International Journal of Environmental Research and Public Health, 19, 10850-10859.
https://doi.org/10.3390/ijerph191710850 |
| [9] | Zhang, L., Bao, Q., Zhang, B., et al. (2022) Distinct Role of Surface Hydroxyls in Single-Atom Pt1/CeO2 Catalyst for Room-Temperature Formaldehyde Oxidation: Acid-Base versus Redox. JACS Au, 2, 1651-1660.
https://doi.org/10.1021/jacsau.2c00215 |
| [10] | Yuan, W., Wu, Y., Qi, T., Wan, Y., et al. (2022) Novel B and N Sites of One-Dimensional Boron Nitride Fiber: Efficient Performance and Mechanism in the Formaldehyde Capture Process. ACS Omega, 7, 25686-25692.
https://doi.org/10.1021/acsomega.2c02920 |
| [11] | Collins, J.B., Dill, J.D., Jemmis, E.D., Apeloig, Y., Schleyer, P.R., Seeger, R. and Pople, J.A. (1976) Stabilization of Planar Tetracoordinate Carbon. Journal of the American Chemical Society, 98, 5419-5427.
https://doi.org/10.1021/ja00434a001 |
| [12] | Erker, G. (1999) Using Bent Metallocenes for Stabilizing Unusual Coordination Geometries at Carbon. Chemical Society Reviews, 28, 307-314. https://doi.org/10.1039/a708611c |
| [13] | R？ttger, D. and Erker, G. (1997) Compounds Containing Planar-Tetracoordinate Carbon. Angewandte Chemie International Edition in English, 36, 812-827. https://doi.org/10.1002/anie.199708121 |
| [14] | Cooper, O.J., Wooles, A.J., McMaster, J., Lewis, W., Blake, A.J. and Liddle, S.T. (2010) A Monomeric Dilithio Methandiide with a Distorted Trans-Planar Four-Coordinate Carbon. Angewandte Chemie International Edition, 49, 5570-5573. https://doi.org/10.1002/anie.201002483 |
| [15] | Yoshizawa, K. and Suzuki, A. (2001) Configurational Inversion of the Tetrahedral Molecules CH4, SiH4, and GeH4. Chemical Physics, 271, 41-54. https://doi.org/10.1016/S0301-0104(01)00432-3 |
| [16] | Alexandrova, A.N., Nayhouse, M.J., Huynh, M.T., et al. (2012) Selected AB42？/？？(A = C, Si, Ge; B = Al, Ga, In) Ions: a Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in SiIn42？/？. Physical Chemistry Chemical Physics, 14, 14815-14821. https://doi.org/10.1039/c2cp41821e |
| [17] | Chandrasekhar, J., Werthwein, E.-U. and Von Ragu Schleyer, P. (1981) On the Planarity of Tetracoordinate Carbon Enclosed by Annulene Perimeters. Tetrahedron, 37, 921-927. https://doi.org/10.1016/S0040-4020(01)97661-6 |
| [18] | Szieberth, D., Takahashi, M. and Kawazoe, Y. (2009) Stabilization of Square Planar Silicon: A New Building Block for Conjugated Si-Containing Systems. The Journal of Physical Chemistry A, 113, 707-712.
https://doi.org/10.1021/jp806053e |
| [19] | Boldyrev, A.I., von Ragu Schleyer, P. and Keese, R. (1992) Planar Tetracoordinated Silicon and Phosphorus Geometries in Poiynitrogen-Substituted [5.5.5.5]Fenestrenes. Mendeleev Communications, 2, 93-95.
https://doi.org/10.1070/MC1992v002n03ABEH000149 |
| [20] | Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al. (2009) Gaussian09, Revision D. 01. Gaussian Inc., Wallingford. |
