Literature DB >> 25141995

A uniform approach to the description of multicenter bonding.

Dariusz W Szczepanik1, Marcin Andrzejak, Karol Dyduch, Emil Żak, Marcin Makowski, Grzegorz Mazur, Janusz Mrozek.   

Abstract

A novel method for investigating the multicenter bonding patterns in molecular systems by means of the so-called Electron Density of Delocalized Bonds (EDDB) is introduced and discussed. The EDDB method combines the concept of Jug's bond-order orbitals and the indirect ("through-bridge") interaction formalism and opens up new opportunities for studying the interplay between different atomic interactions as well as their impact on both local and global resonance stabilization in systems of conjugated bonds. Using several illustrative examples we demonstrate that the EDDB approach allows for a reliable quantitative description of diverse multicenter delocalization phenomena (with special regard to evaluation of the aromatic stabilization in molecular systems) within the framework of a consistent theoretical paradigm.

Entities:  

Year:  2014        PMID: 25141995     DOI: 10.1039/c4cp02932a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  6 in total

1.  Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes - experimental and theoretical investigations.

Authors:  Mariusz P Mitoraj; Farhad Akbari Afkhami; Ghodrat Mahmoudi; Ali Akbar Khandar; Atash V Gurbanov; Fedor I Zubkov; Rory Waterman; Maria G Babashkina; Dariusz W Szczepanik; Himanshu S Jena; Damir A Safin
Journal:  RSC Adv       Date:  2019-07-31       Impact factor: 4.036

2.  Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

Authors:  Dariusz W Szczepanik; Miquel Solà
Journal:  ChemistryOpen       Date:  2019-02-20       Impact factor: 2.911

3.  Excited state character of Cibalackrot-type compounds interpreted in terms of Hückel-aromaticity: a rationale for singlet fission chromophore design.

Authors:  Weixuan Zeng; Ouissam El Bakouri; Dariusz W Szczepanik; Hugo Bronstein; Henrik Ottosson
Journal:  Chem Sci       Date:  2021-03-25       Impact factor: 9.825

4.  Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

Authors:  Ouissam El Bakouri; Dariusz W Szczepanik; Kjell Jorner; Rabia Ayub; Patrick Bultinck; Miquel Solà; Henrik Ottosson
Journal:  J Am Chem Soc       Date:  2022-05-06       Impact factor: 16.383

5.  Bonding in a Crystalline Tri-Thorium Cluster: Not σ-Aromatic But Still Unique.

Authors:  Dariusz W Szczepanik
Journal:  Angew Chem Int Ed Engl       Date:  2022-04-29       Impact factor: 16.823

6.  Hyperconjugative aromaticity and protodeauration reactivity of polyaurated indoliums.

Authors:  Kui Xiao; Yu Zhao; Jun Zhu; Liang Zhao
Journal:  Nat Commun       Date:  2019-12-10       Impact factor: 14.919

  6 in total

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