Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective

The geometries, vibrational frequencies, electronic properties and reactivity of potassium supported on SBA-15 have been theoretically investigated by the density functional theory (DFT) method. The structural model of the potassium supported on SBA-15 was constructed based on our previous work [Wang ZX, Wang DX, Zhao Z, Chen Y, Lan J, A DFT study of the structural units in SBA-15 mesoporous molecular sieve, Comput. Theor. Chem.963, 403, 2011]. This paper is the extension of our previous work. The most favored location of potassium atom was obtained by the calculation of substitution energy. The calculated vibrational frequencies of K /SBA-15 are in good agreement with the experimental results. By analyzing the properties of electronic structure, we found that the O atom of Si - O (2)- K group acts as the Lewis base center and the K atom acts as the Lewis acid center. The reactivity of K /SBA-15 was investigated by calculating the activation of oxygen molecule. The oxygen molecule can be activated by K /SBA-15 with an energy barrier of 103.2 kJ/mol. In the final state, the activated oxygen atoms become new Lewis acid centers, which are predicted to act as the active sites in the catalytic reactions. This study provides a deep insight into the properties of supported potassium catalysts and offers fundamental information for further research.

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Erratum to “Synthesis and structure of potential Lewis acid–Lewis base bifunctional catalysts: 2-N,N-diisopropylaminobenzylboronate derivatives” [J. Organomet. Chem. 690 (2005) 4784–4793]

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2005.11.001 ◽

2006 ◽

Vol 691 (3) ◽

pp. 538

Author(s):

Samuel W. Coghlan ◽

Richard L. Giles ◽

Judith A.K. Howard ◽

Leonard G.F. Patrick ◽

Michael R. Probert ◽

...

Keyword(s):

Lewis Acid ◽

Lewis Base ◽

Bifunctional Catalysts

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Lewis Base Mediated β-Elimination and Lewis Acid Mediated Insertion Reactions of Disilazido Zirconium Compounds

Journal of the American Chemical Society ◽

10.1021/ja407950e ◽

2013 ◽

Vol 135 (40) ◽

pp. 15225-15237 ◽

Cited By ~ 21

Author(s):

KaKing Yan ◽

Juan J. Duchimaza Heredia ◽

Arkady Ellern ◽

Mark S. Gordon ◽

Aaron D. Sadow

Keyword(s):

Lewis Acid ◽

Lewis Base ◽

Insertion Reactions ◽

Zirconium Compounds

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Lewis acid- and/or Lewis base-catalyzed [3+2] cycloaddition reaction: synthesis of pyrazoles and pyrazolines

Tetrahedron Letters ◽

10.1016/j.tetlet.2008.09.037 ◽

2008 ◽

Vol 49 (48) ◽

pp. 6768-6772 ◽

Cited By ~ 36

Author(s):

Palakodety Radha Krishna ◽

Empati Raja Sekhar ◽

Florence Mongin

Keyword(s):

Lewis Acid ◽

Cycloaddition Reaction ◽

Lewis Base ◽

Reaction Synthesis

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Empirical Lewis acid strengths for 135 cations bonded to oxygen

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520617010988 ◽

2017 ◽

Vol 73 (5) ◽

pp. 956-961 ◽

Cited By ~ 10

Author(s):

Olivier Charles Gagné ◽

Frank Christopher Hawthorne

Keyword(s):

Lewis Acid ◽

Strong Correlation ◽

Ionization Energy ◽

Acid Strength ◽

Lewis Base

New and updated Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths. A strong correlation between Lewis acid strength and ionization energy is shown, and correlation with electronegativity is confirmed.

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Lewis Base Activation of Lewis Acid: A Detailed Bond Analysis

ACS Omega ◽

10.1021/acsomega.8b02243 ◽

2018 ◽

Vol 3 (11) ◽

pp. 16292-16300 ◽

Cited By ~ 6

Author(s):

Gianluca Ciancaleoni

Keyword(s):

Lewis Acid ◽

Lewis Base

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