2010
DOI: 10.1021/jp106401r
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Ab Initio Study of the F + CH3NHNH2 Reaction Mechanism

Abstract: The F + CH(3)NHNH(2) reaction mechanism is studied based on ab initio quantum chemistry methods as follows: the minimum energy paths (MEPs) are computed at the UMP2/6-311++G(d,p) level; the geometries, harmonic vibrational frequencies, and energies of all stationary points are predicted at the same level of theory; further, the energies of stationary points and the points along the MEPs are refined by UCCSD(T)/6-311++g(3df,2p). The ab initio study shows that, when the F atom approaches CH(3)NHNH(2), the heavy … Show more

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Cited by 7 publications
(5 citation statements)
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“…Table 3 summarizes our computed vertical excitation energies, oscillator strengths, and the corresponding configurations. Comparison with the CASSCF results of Ding et al (51) shows good agreement for the lowest states. The dissociation energy of l−C 3 H to C 3 + H is computed at 3.3 eV.…”
Section: L−c 3 Hsupporting
confidence: 57%
“…Table 3 summarizes our computed vertical excitation energies, oscillator strengths, and the corresponding configurations. Comparison with the CASSCF results of Ding et al (51) shows good agreement for the lowest states. The dissociation energy of l−C 3 H to C 3 + H is computed at 3.3 eV.…”
Section: L−c 3 Hsupporting
confidence: 57%
“…The formatione nergy of each type of defect was used to evaluate the stability of the defective AlSiNTs. The calculation of defect formation energy is adapted from the literature [45][46][47][48][49] with minor modifications [Eq. (1)]:…”
Section: Resultsmentioning
confidence: 99%
“…For example, CH 3 NHNH 2 may be decomposed due to the reaction with OOH radical. Wang et al [10] and Ding et al [12] have proposed some pathways in which CH 3 NHNH 2 is decomposed due to the reaction with O and F radicals, respectively. These decomposition routes generally resulted in stable products.…”
Section: Resultsmentioning
confidence: 99%
“…The reaction mechanisms of CH 3 NHNH 2 with O( 3 P) and O( 1 D) atoms were investigated theoretically by Wang et al [10]. Also, the kinetics and mechanism of the hydrogen abstraction reactions from CH 3 NHNH 2 by NO 2 [11] and F radical [12] have been studied theoretically.…”
Section: Introductionmentioning
confidence: 99%