Theoretical Studies on the Structure and Aromaticity of 1H-Indene and Mono-sila-1H-Indene
作者： Reza Ghiasi , Majid Monnajemi
DOI: 10.5012/JKCS.2006.50.4.281
关键词:
摘要: The electronic structure and properties of the 1H-indene mono-sila-1H-indene series have been investigated using basis set 6-31G(d, p) hybrid density functional theory. Basic measures aromatic character derived from structure, molecular orbitals, a variety magnetic criteria (magnetic isotropic anisotropic susceptibilities) are considered. Energetic suggest that In(Si7) enjoy conspicuous stabilization. However, by susceptibility this system among least family: Within their isomer series, In(Si4) is most criteria. Natural bond orbital (NBO) analysis method was performed for investigation relative stability nature 8-9 bonds in compounds. results explained how p natural atomic on X8 X9 (central bond) increased substitution C8 C9 Si. Actually, suggested these compounds, X8-X9 lengths closely controlled orbitals also C-Si bonds. magnitude stabilization energy associated to delocalization * were quantitatively determined. Molecular (MO) further reveal all has three delocalized MOs two therefore exhibit aromaticity.
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core.ac.uk 参考文章(39)
Mikhail N. Glukhovtsev, B. I︠a︡. Simkin, V. I. Minkin, Aromaticity and Antiaromaticity: Electronic and Structural Aspects ,(1994)
The chemistry of organic silicon compounds Wiley. ,(1989) , 10.1002/0470025107
J. F. Southern, Lothar Schäfer, K. Brendhaugen, H. M. Seip, Structural Comparison of Indene and Indenyl Using Electron Diffraction The Journal of Chemical Physics. ,vol. 55, pp. 2418- 2421 ,(1971) , 10.1063/1.1676426
Clive W. Bird, THE RELATIONSHIP OF CLASSICAL AND MAGNETIC CRITERIA OF AROMATICITY Tetrahedron. ,vol. 52, pp. 9945- 9952 ,(1996) , 10.1016/0040-4020(96)00526-1
Y.S. Li, M.R. Jalilian, J.R. Durig, Microwave spectrum of indene Journal of Molecular Structure. ,vol. 51, pp. 171- 174 ,(1979) , 10.1016/0022-2860(79)80291-4
Eluvathingal D. Jemmis, Spiro Alexandratos, Paul v. R. Schleyer, Andrew Streitwieser, Henry F. Schaefer, Ab initio SCF-MO study of cyclopentadienylberyllium hydride and of beryllocene Journal of the American Chemical Society. ,vol. 100, pp. 5695- 5700 ,(1978) , 10.1021/JA00486A018
Ralph G. Pearson, Electronic spectra and chemical reactivity Journal of the American Chemical Society. ,vol. 110, pp. 2092- 2097 ,(1988) , 10.1021/JA00215A013
A.A El-Azhary, A DFT study of the geometries and vibrational spectra of indene and some of its heterocyclic analogues, benzofuran, benzoxazole, bensothiophene, benzothiazole, indole and indazole Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 55, pp. 2437- 2446 ,(1999) , 10.1016/S1386-1425(99)00030-X
P.W. Fowler, R.W.A. Havenith, E. Steiner, Unconventional ring currents in an `all-metal aromatic', Al42− Chemical Physics Letters. ,vol. 342, pp. 85- 90 ,(2001) , 10.1016/S0009-2614(01)00559-0
Xiao-Wang Li, Yaoming Xie, Peter R. Schreiner, Kevin D. Gripper, R. Chad Crittendon, Charles F. Campana, Henry F. Schaefer, Gregory H. Robinson, Cyclogallanes and Metalloaromaticity. Synthesis and Molecular Structure of Dipotassium Tris((2,6-dimesitylphenyl)cyclogallene), K2[(Mes2C6H3)Ga]3 (Mes = 2,4,6-Me3C6H2): A Structural and Theoretical Examination Organometallics. ,vol. 15, pp. 3798- 3803 ,(1996) , 10.1021/OM9605084