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Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (01): 41-49. Previous Articles Next Articles
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(江西科技师范学院江西省有机功能分子重点实验室 南昌 330013)
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基金资助:
江西省教育厅基金(GJJ09574);国家自然科学基金(50663001)
Li Yuzhen, Xu Jingkun*, Nie Yuting, Zeng Bin
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The geometries and binding energies of the complexes between C4H4Y (Y=O, S, Se) and BX3 (X=H, F, Cl) have been calculated at the density function theory B3LYP and the second-order M?ller-Plesset theory MP2(full) levels. The vibration and natural bond orbital analyses were carried out, which indicate that the 18 conformers obtained include π-p interaction (the BX3 locating exactly above the C=C double bond) and n-p interaction (the boron atom directly combining to O, S or Se). The stabilities of C4H4Y-BH3 complexes are in the order of n-p>π-p. The stabilities of C4H4Y-BF3 and C4H4Y-BCl3 complexes with n-p interaction are relative to the π-p type complexes. The calculated results show that charge transfers, frequency shifts and change of geometries are relative to the stabilities of the complexes in the forming process.
Key words: density function theory, C4H4Y-BX3 system, π-p interaction, n-p interaction
Yuzhen Li Yuting Nie Bin Zeng. Computational Study on the Interaction of C4H4Y (Y=O, S, Se) with BX3 (X=H, F, Cl)[J]. Acta Chimica Sinica, 2010, 68(01): 41-49.
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