Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (8): 839-845.

Original Articles

### 杂氮硼三环类化合物的UPS及化学键的理论研究

1. 河北师范大学化学系计算量子化学研究室;中国科学院化学研究所分子动态和稳 态结构重点实验室
• 出版日期:1999-08-15 发布日期:1999-08-15

### HeI photoelectron spectroscopy and bonding studies on the boratranes: Experimental and theoretical studies

Sun Zheng;Zheng Shijun;Meng Lingpeng;Wang Dianxun

• Online:1999-08-15 Published:1999-08-15

The ultraviolet photoelectron spectroscopy (UPS) of 6 boratranes are recorded.The configurations of the molecules are optimized at RHF/3- 21G level.theassignment of the UPS bands has also been done with the aid of the band shape and RHF/6-31GA^* calculation, the bands of σN- B electrons of the compounds are located accurately.the topological analysis of the electronic charge density of the compounds shows that the boron atoms are with relatively positive ion characters, and there exists a bond critical point between N and B,which suggests the existence of a B--N bond in these compounds .The bond of N--B is weakened by the addition of the CH3 and CH2,and is strengthened by of the addition of C==O.The above substitution effect is xonfirmed by UPS, SCF MO calculations and electron charge density topological analysis.

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