Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Li, Laicai; Deng, Peihong; Zhu, Yiming; Dong, Zhengchao; Tian, Anmin; Xu, Minghou; Wong, Ning‐Bew

doi:10.1002/qua.20570

Cited by 4 publications

(1 citation statement)

References 24 publications

(18 reference statements)

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“…Confined to the fast rate of the general reaction, the whole scheme of kinetic details of a reaction can't be easily understood through the performance of experimental techniques. Many researchers have proposed the use of theoretical calculation methods [1][2][3][4][5][6][7][8][9] to enhance the reliability of the design of reaction mechanisms and to supplement for the shortage of experiments. Preliminary computational work can avoid the encounter of unexpected and intricate problems while the experimental process is proceeding.…”

Section: Introductionmentioning

confidence: 99%

Computational optimum conditions for FOX-7 synthesis – A comparative synthesis route

Cheng

Liu

Chen

et al. 2010

Journal of Molecular Structure: THEOCHEM

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Section: Introductionmentioning

confidence: 99%

Computational optimum conditions for FOX-7 synthesis – A comparative synthesis route

Cheng

Liu

Chen

et al. 2010

Journal of Molecular Structure: THEOCHEM

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Computational study of the catalytic synthesis of 5‐nitro‐1,2,4‐triazol‐3‐one

Cheng¹,

Liu

Yang

2011

Int J of Quantum Chemistry

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In this study, 5-nitro-1,2,4-triazol-3-one (NTO) was theoretically synthesized from urea via chlorination followed by amination, formylation, and nitration under aqueous and gaseous environments based on experience of experimental methods, and metal chlorides and metal oxides were used as catalysts to promote reaction. Reaction routes closely related to experimental processes were successfully constructed, and the corresponding energy barriers were estimated for each elementary reaction. Reaction conditions distinct from those reported in the literature (including the adoption of aluminum chloride, ferric chloride, aluminum oxide, ferrous oxide, and chromium oxide catalysts, the use of nitric acid and dinitrogen pentoxide as nitration agents, and adjustment of the reaction temperature) were used in corresponding reaction systems, and the modeling results suggested that ferric chloride is a good catalyst for the chlorination reaction, ferrous oxide is suitable for catalyzing amination, formylation, and nitration, and nitric acid is the better agent for nitration. Estimates of the comparable energy barriers for each reaction stage were considered to imply more feasible pathways for NTO synthesis.

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Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X̃ and B̃-X̃ absorption and single-vibronic-level emission spectra

Lee

Dyke

Mok

et al. 2007

The Journal of Chemical Physics

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Confirmed assignments of isomeric dimethylbenzyl radicals generated by corona discharge J. Chem. Phys. 135, 214305 (2011) Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc [4]arene J. Chem. Phys. 135, 184102 (2011) Computational study of the interaction of indole-like molecules with water and hydrogen sulfide J. Chem. Phys. 135, 134310 (2011) Communication: Rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3 J. Chem. Phys. 135, 131101 (2011) Additional information on J. Chem. Phys. Minimum-energy geometries, harmonic vibrational frequencies, and relative electronic energies of some low-lying singlet and triplet electronic states of stannous dichloride, SnCl 2 , have been computed employing the complete-active-space self-consistent-field/multireference configuration interaction ͑CASSCF/MRCI͒ and/or restricted-spin coupled-cluster single-double plus perturbative triple excitations ͓RCCSD͑T͔͒ methods. The small core relativistic effective core potential, ECP28MDF, was used for Sn in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta ͑aug-cc-pV5Z͒ quality. Effects of outer core electron correlation on computed geometrical parameters have been investigated, and contributions of off-diagonal spin-orbit interaction to relative electronic energies have been calculated. In addition, RCCSD͑T͒ or CASSCF/MRCI potential energy functions of the X 1 A 1 , ã 3 B 1 , and B 1 B 1 states of SnCl 2 have been computed and used to calculate anharmonic vibrational wave functions of these three electronic states. Franck-Condon factors between the X 1 A 1 state, and the ã 3 B 1 and B 1 B 1 states of SnCl 2 , which include anharmonicity and Duschinsky rotation, were then computed, and used to simulate the ã-X and B -X absorption and corresponding single-vibronic-level emission spectra of SnCl 2 which are yet to be recorded. It is anticipated that these simulated spectra will assist spectroscopic identification of gaseous SnCl 2 in the laboratory and/or will be valuable in in situ monitoring of SnCl 2 in the chemical vapor deposition of SnO 2 thin films in the semiconductor gas sensor industry by laser induced fluorescence and/or ultraviolet absorption spectroscopy, when a chloride-containing tin compound, such as tin dichloride or dimethyldichlorotin, is used as the tin precursor.

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Theoretical study on the reaction mechanism and thermodynamics of tin oxidation by oxygen species and chlorine species

Cited by 4 publications

References 24 publications

Computational optimum conditions for FOX-7 synthesis – A comparative synthesis route

Computational optimum conditions for FOX-7 synthesis – A comparative synthesis route

Computational study of the catalytic synthesis of 5‐nitro‐1,2,4‐triazol‐3‐one

Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X̃ and B̃-X̃ absorption and single-vibronic-level emission spectra

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