Theoretical Studies on Two Reactions of 1-Trichlorostannylbuta-2,3-butadiene and 2-Trichlorostannylbuta-1,3-butadiene with Formaldehyde by B3LYP

Abstract

Abstract: The two reactions of 1-trichlorostannylbuta-2,3-butadiene and 2-trichlorostannylbuta-1,3-butadiene with formaldehyde have been studied by using the density functional method at the B3LYP/6-31G ** level. The structures and energies of the stationary points were calculated to produce the activation barriers, free energy changes and equilibrium constants. The transition states were testified by using vibration analysis and IRC calculations. The two reactions in CH₂Cl₂ solvent at 1.013×10⁵ Pa and 298.2 K have also been studied by the SCRF(PCM) method at the same level. The results show that the reactions take place with high regioselectivity and mainly produce the product of the reaction of the 1-trichlorostannylbuta-2,3-butadiene with formaldehyde.

Key words: Trichlorostannylbuta-2,3-butadiene, 2-Trichlorostannylbuta-1,3-butadiene, Formaldehyde, B3LYP, SCRF

CLC Number:

O641

TrendMD:

XIA Lu-Hui, XU Kai-Lai, LUO Mei-Ming, FANG De-Cai, XIE Dai-Qian. Theoretical Studies on Two Reactions of 1-Trichlorostannylbuta-2,3-butadiene and 2-Trichlorostannylbuta-1,3-butadiene with Formaldehyde by B3LYP[J]. Chem. J. Chinese Universities, 2003, 24(1): 109.

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Theoretical Studies on Two Reactions of 1-Trichlorostannylbuta-2,3-butadiene and 2-Trichlorostannylbuta-1,3-butadiene with Formaldehyde by B3LYP

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