Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases-Reference-Cited by-同舟云学术

Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases

Published:2023 Issue:45 Volume:13 Page:31321-31329
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Briceño-Vargas Flor María¹^ORCID,Quesadas-Rojas Mariana²,Mirón-López Gumersindo³,Cáceres-Castillo David⁴,Carballo Rubén M.⁴,Mena-Rejón Gonzalo J.⁴,Quijano-Quiñones Ramiro F.¹^ORCID

Affiliation:

1. Laboratory of Theoretical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan, Merida, Yucatan, 97069, Mexico

2. Escuela Nacional de Educación Superior, UNAM, Mexico

3. Laboratory of Nuclear Magnetic Resonance, Faculty of Chemistry, Autonomous University of Yucatan, Merida, Yucatan, 97069, Mexico

4. Laboratory of Pharmaceutical Chemistry, Faculty of Chemistry, Autonomous University of Yucatan, Merida, Yucatan, 97069, Mexico

Abstract

The IGM can isolate the n → π* interaction in δgisosurfaces. The interaction is identified as a green flat disc in the middle of the interaction zone. However, is not able to reproduce the trends in the relative force found in NBO results.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D3RA06038A

Reference34 articles.

1. Chemical reaction paths. IV. Aspects of O.C = O interactions in crystals

2. The n→π* Interaction

3. The n → π* interaction: a rapidly emerging non-covalent interaction

4. n→π* Interactions of Amides and Thioamides: Implications for Protein Stability

5. Can an n(O) → π* Interaction Provide Thermodynamic Stability to Naturally Occurring Cephalosporolides?

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