ArticleTheoretical chemistry accounts2019
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl.
Article in Theoretical chemistry accounts, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- A Study of Differential Topology on the Magnetically Induced Isotropically Averaged Lorentz Force Density of a Few Simple Molecules.Molecules (Basel, Switzerland) · 2024Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Understanding the coupling of non-metallic heteroatoms to COJournal of molecular modeling · 2024Article
- Capture of COThe journal of physical chemistry. A · 2024Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.Journal of chemical information and modeling · 2023Article
- Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupled L-phenylalaninate.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2023Article
- Linking the Interatomic Exchange-Correlation Energy to ExperimentalThe journal of physical chemistry. A · 2023Article
- Non-covalent interactions from a Quantum Chemical Topology perspective.Journal of molecular modeling · 2022Article
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.Molecules (Basel, Switzerland) · 2022Article
- Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?The journal of physical chemistry. A · 2022Article
- Interacting Quantum Atoms-A Review.Molecules (Basel, Switzerland) · 2020Review
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.Molecules (Basel, Switzerland) · 2020Article
- Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?ChemistryOpen · 2019Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Biphenyl is a prototype molecule, the study of which is important for a proper understanding of stereo-electronic effects. In the gas phase it has an equilibrium central torsion angle of ~ 45° and shows both a planar (0°) and a perpendicular (90°) torsional energy barrier. The latter is analysed for the first time. We use the newly proposed REG method, which is an
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