DFT study about the effects of BX3 (X = H, F, Cl and Br) derivatives on the C–H acidity enhancement
Keyword(s):
A computational study about the effect of BX3 (X = H, F, Cl and Br) interaction in C–H acidity enhancement of some aldehyde, ketone and imine molecules is performed by B3LYP/6- 311++G(d,p) method in gas phase. The boron derivatives of model molecules show more acidity in comparison with their pure forms. This acidity improvement is attributed to the effective interaction of the C = O/C = N group with the B atom of BX3. The acidity enhancement is according to the BBr3 > BCl3 > BF3 > BH3 order which shows that boron compounds with electron withdrawing groups and especially BBr3 can be used as an effective and promising C–H activator in various organic reactions.
2015 ◽
Vol 93
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pp. 708-714
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pp. 7670-7681
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2015 ◽
Vol 1070
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pp. 94-101
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2009 ◽
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pp. 12972-12978
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pp. 13588-13593
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2015 ◽
Vol 1080
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pp. 80-87
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