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Short but Weak: The Z-DNA lone-pair...Pi Conundrum Challenges Standard Carbon Van der Waals Radii

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F20%3A00116488" target="_blank" >RIV/00216224:14310/20:00116488 - isvavai.cz</a>

  • Result on the web

    <a href="https://onlinelibrary.wiley.com/doi/full/10.1002/ange.202004201" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/ange.202004201</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/anie.202004201" target="_blank" >10.1002/anie.202004201</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Short but Weak: The Z-DNA lone-pair...Pi Conundrum Challenges Standard Carbon Van der Waals Radii

  • Original language description

    Current interest in lone-pair center dot center dot center dot pi (lp center dot center dot center dot pi) interactions is gaining momentum in biochemistry and (supramolecular) chemistry. However, the physicochemical origin of the exceptionally short (ca. 2.8 angstrom) oxygen-to-nucleobase plane distances observed in prototypical Z-DNA CpG steps remains unclear. High-level quantum mechanical calculations, including SAPT2 + 3 interaction energy decompositions, demonstrate that lp center dot center dot center dot pi contacts do not result from n -&gt;pi* orbital overlaps but from weak dispersion and electrostatic interactions combined with stereochemical effects imposed by the locally strained structural context. They also suggest that the carbon van der Waals (vdW) radii, originally derived for sp(3) carbons, should not be used for smaller sp(2) carbons attached to electronwithdrawing groups. Using a more adapted carbon vdW radius results in these lp center dot center dot center dot pi contacts being no longer of the sub-vdW type. These findings challenge the whole lp center dot center dot center dot pi concept that refers to elusive orbital interactions that fail to explain short interatomic contact distances.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10603 - Genetics and heredity (medical genetics to be 3)

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2020

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Angewandte Chemie International Edition

  • ISSN

    1433-7851

  • e-ISSN

    1521-3773

  • Volume of the periodical

    59

  • Issue of the periodical within the volume

    38

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    8

  • Pages from-to

    16553-16560

  • UT code for WoS article

    000548319500001

  • EID of the result in the Scopus database

    2-s2.0-85087864327