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• W2022027253 abstract "The reactions of chlorine and hydrogen atoms with trans-1,3-butadiene in solid para-hydrogen (p-H2) were investigated with infrared (IR) absorption spectra. When a p-H2 matrix containing Cℓ2 and trans-1,3-butadiene was irradiated with ultraviolet light at 365 nm, intense lines at 650.3, 809.0, 962.2, 1240.6 cm−1, and several weaker ones due to the trans-1-chloromethylallyl radical, •(CH2CHCH)CH2Cℓ, appeared. Observed wavenumbers and relative intensities agree with the anharmonic vibrational wavenumbers and IR intensities predicted with the B3PW91/6-311++g(2d, 2p) method. That the Cℓ atom adds primarily to the terminal carbon atom of trans-1,3-butadiene is in agreement with the path of minimum energy predicted theoretically, but in contrast to the reaction of Cℓ + propene in solid p-H2 [J. Amicangelo and Y.-P. Lee, J. Phys. Chem. Lett. 1, 2956 (2010)]10.1021/jz101119b in which the addition of Cℓ to the central C atom is favored, likely through steric effects in a p-H2 matrix. A second set of lines, intense at 781.6, 957.9, 1433.6, 2968.8, 3023.5, 3107.3 cm−1, were observed when the UV-irradiated Cℓ2/trans-1,3-butadiene/p-H2 matrix was further irradiated with IR light from a SiC source. These lines are assigned to the trans-1-methylallyl radical, •(CH2CHCH)CH3, produced from reaction of 1,3-butadiene with a H atom resulted from the reaction of Cℓ atoms with solid p-H2 exposed to IR radiation." @default.
• W2022027253 created "2016-06-24" @default.
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• W2022027253 date "2012-08-28" @default.
• W2022027253 modified "2023-09-27" @default.
• W2022027253 title "Infrared absorption of <i>trans</i>-1-chloromethylallyl and <i>trans</i>-1-methylallyl radicals produced in photochemical reactions of <i>trans</i>-1,3-butadiene and Cℓ2 in solid <i>para</i>-hydrogen" @default.
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• W2022027253 doi "https://doi.org/10.1063/1.4745075" @default.
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