Na⋅⋅⋅B Bond in NaBH 3 − : Solving the Conundrum

Autor: Slavko Radenković, Sason S. Shaik, Benoît Braïda

Publikováno v: Angewandte Chemie
Angewandte Chemie, Wiley-VCH Verlag, In press, ⟨10.1002/ange.202100616⟩

International audience; Bonding in the recently synthesized NaBH3− cluster is investigated using the high level Valence Bond BOVB method. Contrary to earlier conclusions, the Na−B bond is found to be neither a genuine dative bond, nor a standard

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86525606c33425549156681987557428
https://hal.sorbonne-universite.fr/hal-03228782/document

A Chemist's Guide to Valence Bond Theory

Autor: Sason S. Shaik, Philippe C. Hiberty

This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticit

A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas Atoms.

Autor: Danovich D; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Alvarez S; Inorganic Chemistry Department, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain., Shaik S; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 Nov 13; Vol. 146 (45), pp. 31198-31204. Date of Electronic Publication: 2024 Oct 31.

Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.

Autor: Zhang Q; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, P. R. China., Chen Q; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, P. R. China., Shaik S; Institute of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel., Wang B; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, P. R. China.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Apr 02; Vol. 63 (14), pp. e202318629. Date of Electronic Publication: 2024 Feb 19.

My Vision of Electric-Field-Aided Chemistry in 2050.

Autor: Shaik S; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.

Publikováno v: ACS physical chemistry Au [ACS Phys Chem Au] 2024 Feb 01; Vol. 4 (3), pp. 191-201. Date of Electronic Publication: 2024 Feb 01 (Print Publication: 2024).