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  Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective

Lemishko, K. M., Bistoni, G., Belpassi, L., Tarantelli, F., Montero-Campillo, M. M., & Yáñez, M. (2016). Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective. In R. Chauvin, C. Lepetit, B. Silvi, & E. Alikhani (Eds.), Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, Vol. 22 (pp. 461-489). Cham: Springer.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-71A4-F Version Permalink: https://hdl.handle.net/21.11116/0000-0008-71A5-E
Genre: Book Chapter

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 Creators:
Lemishko, Kateryna Mykolayivna1, Author
Bistoni, Giovanni2, 3, Author           
Belpassi, Leonardo3, Author
Tarantelli, Francesco2, Author
Montero-Campillo, M. Merced1, Author
Yáñez, Manuel1, Author
Affiliations:
1Departamento de Química, Facultad de Ciencias, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, Madrid, Spain, ou_persistent22              
2Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy, ou_persistent22              
3Istituto di Scienze e Tecnologie Molecolari del CNR (ISTM-CNR), Perugia, Italy, ou_persistent22              

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Free keywords: Charge-Displacement function; QTAIM; ELF; Beryllium bonds; Halogen bonds; Cooperativity
 Abstract: The main characteristics of beryllium bonds formed by the interaction of different Lewis bases with BeX2 (X = H, F) moieties have been analyzed by means of the Charge Displacement (CD) function. This analysis is systematically compared with that provided by other approaches based on the topology of the electron density, namely the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF). The CD scheme provides a quantitative description of the charge transfer that gives rise to the formation of beryllium bonds. For systems of suitable symmetry, its decomposition into symmetry contributions allows to easily identify the mechanisms involved in the charge transfer process, as well as to quantify possible back-donations. The CD function analysis also provides a clear quantitative description of cooperativity between the beryllium and halogen bonds in ternary F2Be:FCl:N-base (N-base = NH3, NHCH2, NCH) complexes, confirming the trends obtained by the QTAIM and ELF methods. The different viewpoints each of these methodologies provide are clearly complementary, the CD being the only one that permits to quantify the charge transfer from the Lewis base to the Lewis acid.

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Language(s): eng - English
 Dates: 2016
 Publication Status: Issued
 Pages: 29
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/978-3-319-29022-5_17
 Degree: -

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Title: Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, Vol. 22
Source Genre: Series
 Creator(s):
Chauvin, Remi1, Editor
Lepetit, Christine1, Editor
Silvi, Bernard2, Editor
Alikhani, Esmail3, Editor
Affiliations:
1 LCC-CNRS, Toulouse, France, ou_persistent22            
2 Théorique, UMR 761, Laboratoire de Chimie, Paris, France, ou_persistent22            
3 CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France, ou_persistent22            
Publ. Info: Cham : Springer
Pages: - Volume / Issue: 22 Sequence Number: - Start / End Page: 461 - 489 Identifier: ISBN: 9783319290201