Steric clash in real space: biphenyl revisited-Reference-Cited by-同舟云学术

Steric clash in real space: biphenyl revisited

Published:2020 Issue:37 Volume:22 Page:21251-21256
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Laplaza Rubén¹²³⁴^ORCID,Boto Roberto A.¹²³⁴⁵^ORCID,Contreras-García Julia¹²³⁴^ORCID,Montero-Campillo M. Merced⁶⁷⁸⁹^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, Sorbonne Université

2. Paris 6 and CNRS

3. 75005 Paris

4. France

5. Centro de Física de Materiales (CFM-CSIC)

6. Departamento de Química

7. Universidad Autónoma de Madrid

8. 28049 Cantoblanco

9. Spain

Abstract

Long-term discrepancies regarding the origin of steric repulsion in biphenyl are reconciled under the NCI (Non Covalent Interaction) method, reflecting the balance between attractive and repulsive interactions in real space.

Funder

Ministerio de Ciencia e Innovación

Ministerio de Ciencia, Innovación y Universidades

Ministère de L'Enseignement Supérieur, de la Recherche et de L'Innovation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03359F

Reference28 articles.

1. Hydrogen–Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals

2. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

3. Pauli Repulsions Exist Only in the Eye of the Beholder

4. A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power

5. Topological properties of electron density in search of steric interactions in molecules: electronic structure calculations on ortho-substituted biphenyls

Cited by 18 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. p-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory;Computational and Theoretical Chemistry;2024-06

2. Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines;International Journal of Quantum Chemistry;2024-04-27

3. Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene;The Journal of Physical Chemistry C;2024-01-19

4. Better performances of benzene‐based over thiophene‐based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts;Journal of Physical Organic Chemistry;2024-01-18

5. Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties;International Journal of Quantum Chemistry;2023-12-12