Literature DB >> 18648681

How strong is it? The interpretation of force and compliance constants as bond strength descriptors.

Kai Brandhorst1, Jörg Grunenberg.   

Abstract

Knowledge about individual covalent or non-covalent bond strengths is the Holy Grail of many modern molecular sciences. Recent developments of new descriptors for such interaction strengths based on potential constants are summarised in this tutorial review. Several publications for and against the use of compliance matrices (inverse force constants matrix) have appeared in the literature in the last few years. However the mathematical basis for understanding, and therefore interpreting, compliance constants is still not well developed. We therefore summarise the theoretical foundations and point to the advantages and disadvantages of the use of force constants versus compliance constants for the description of both non-covalent and covalent interactions.

Year:  2008        PMID: 18648681     DOI: 10.1039/b717781j

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN: 0306-0012            Impact factor:   54.564


  20 in total

1.  Quadruple bonding in C2 and analogous eight-valence electron species.

Authors:  Sason Shaik; David Danovich; Wei Wu; Peifeng Su; Henry S Rzepa; Philippe C Hiberty
Journal:  Nat Chem       Date:  2012-01-29       Impact factor: 24.427

2.  Quantum chemistry: Quadruply bonded carbon.

Authors:  Jörg Grunenberg
Journal:  Nat Chem       Date:  2012-02-21       Impact factor: 24.427

3.  The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

Authors:  Yirong Mo; David Danovich; Sason Shaik
Journal:  J Mol Model       Date:  2022-08-25       Impact factor: 2.172

4.  Experimental and theoretical characterization of the strong effects on DNA stability caused by half-sandwich Ru(II) and Ir(III) bearing thiabendazole complexes.

Authors:  Javier Santolaya; Natalia Busto; Marta Martínez-Alonso; Gustavo Espino; Jörg Grunenberg; Giampaolo Barone; Begoña García
Journal:  J Biol Inorg Chem       Date:  2020-09-20       Impact factor: 3.358

5.  DPT tautomerization of the long A∙A Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation.

Authors:  Ol'ha O Brovarets'; Roman O Zhurakivsky; Dmytro M Hovorun
Journal:  J Mol Model       Date:  2013-05-29       Impact factor: 1.810

6.  Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations.

Authors:  Waro Nakanishi; Satoko Hayashi; Taro Nishide
Journal:  RSC Adv       Date:  2020-07-01       Impact factor: 3.361

7.  Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations.

Authors:  Satoko Hayashi; Taro Nishide; Eiichiro Tanaka; Waro Nakanishi
Journal:  Molecules       Date:  2021-05-14       Impact factor: 4.411

8.  Can Nucleobase Pairs Offer a Possibility of a Direct 3D Self-assembly?

Authors:  Andrey N Glushenkov; Dmytro M Hovorun
Journal:  Nanoscale Res Lett       Date:  2016-03-09       Impact factor: 4.703

9.  Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic-ribosome complex supervised by experiment and electronic structure methods.

Authors:  Jörg Grunenberg; Giuseppe Licari
Journal:  Beilstein J Org Chem       Date:  2016-03-04       Impact factor: 2.883

10.  III-defined concepts in chemistry: rigid force constants vs. compliance constants as bond strength descriptors for the triple bond in diboryne.

Authors:  Jörg Grunenberg
Journal:  Chem Sci       Date:  2015-05-04       Impact factor: 9.825

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