Ultraviolet Photoelectron Spectrum and Bonding Studies on the Silatranes: Experimental and Theoretical Studies

Abstract

Abstract: The Ultraviolet Photoelectron Spectra(UPS) of 10 silatranes are recorded in this paper. The configurations of ten molecules are optimized at RHF/3-21Glevel. The assignment of the UPSbands has also been done with the aid of the bands shape and RHF/6-31G^* calculation. The electronic charge density topological analysis of the compounds shows that there is a bond critical point between Si and Nof each compound, which suggests the existence of a Si-N bond in these compounds. The σ_N→Si in the silatranes is weaker than σ_N→B in the boratranes, and the bond strength of σ_N→Si is affected with the addition of the substituents at Si atoms. Aspecial substituent effect is also found as the substituents are F, Cl, Br and I. The above substitution effect is confirmed by UPS, SCF MO calculation and electronic charge density topological analysis.

Key words: Silatranes, UPS, Ab initio, Chemical bond, Electron density topological analysis

CLC Number:

O641.2

TrendMD:

SUN Zheng, ZHENG Shi-Jun, MENG Ling-Peng, WANG Dian-Xun . Ultraviolet Photoelectron Spectrum and Bonding Studies on the Silatranes: Experimental and Theoretical Studies[J]. Chem. J. Chinese Universities, 1999, 20(8): 1285.

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Ultraviolet Photoelectron Spectrum and Bonding Studies on the Silatranes: Experimental and Theoretical Studies

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