Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase

Wang, Cuilan; Wang, Yongcheng; Jin, Yanzi; Ji, Da-Fang; La, Mao-Ji; Ma, Wei-Peng; Nian, Jingyan

doi:10.1016/j.comptc.2011.07.010

Cited by 10 publications

(1 citation statement)

References 43 publications

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“…The lowest energy dehydrogenation process leads to the formation of TaC2H4 + ( 3 B1) + H2( 1 Σg + ) products (exothermic by 1.00 eV), with the singlet products, 1 A1 + 1 Σg + , higher in energy by 0.47 eV. These authors have also theoretically examined the reaction of neutral Ta with C2H4, at the B3LYP/SDD/6-311++G(3df,3pd) level of theory [11]. This work again showed the importance of surface crossings in order for dehydrogenation to take place at or near thermal energies.…”

Section: Introductionmentioning

confidence: 99%

Metallacyclopropene structures identified by IRMPD spectroscopic investigation of the dehydrogenation reactions of Ta+ and TaO+ with ethene

Wheeler

Coates

Lapoutre

et al. 2019

International Journal of Mass Spectrometry

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Species formed in the reactions of Ta + and TaO + with ethene are examined spectroscopically using infrared multiple photon dissociation (IRMPD) action spectroscopy. Ta + , TaC2H2 + , and TaO + are all observed to dehydrogenate ethene yielding [Ta,2C,2H] + , [Ta,4C,4H] + , and [Ta,O,2C,2H] + , respectively. For these species, IR action spectra are obtained in the 225 -3400 cm -1 range by monitoring fragmentation into the [Ta,2C] + , [Ta,4C,nH] + (n = 2, 3), and [Ta,O] + mass channels, respectively. The spectra are assigned to TaC2H2 + , Ta(C2H2)2 + , and OTaC2H2 + metallacyclopropene species on the basis of comparisons with scaled vibrational spectra from B3LYP/def2-TZVPPD geometry optimized structures. To further elucidate the chemistry observed, complete reaction coordinate pathways having quintet, triplet, and singlet spin for all three dehydrogenation reactions have also been examined.

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Section: Introductionmentioning

confidence: 99%