☆ 4.6 Article

The Cis-Effect Explained Using Next-Generation QTAIM

MOLECULES (2022)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Chirality-helicity of cumulenes: A non-scalar charge density derived perspective

Hui Xing et al.

Summary: This study investigates the helical character and chirality of molecules using a vector-based charge density perspective. The results show that induced symmetry-breaking occurs when the end groups of specific substituted [4]cumulenes are torsioned. The stress tensor trajectories T sigma(s) provide additional symmetry-breaking to quantify the degree and nature of chirality and helical character.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2022)

Add to Collection

Article Chemistry, Physical

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations

Eric Bremond et al.

Summary: This study investigates the relationships between electron-density and electronic-energy errors produced by modern exchange-correlation density-functional approximations, and explores the strengths and weaknesses of the most recent and efficient density-functional approximations through comparison of their performance in terms of density- and energy-based errors on a large selection of molecular systems.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules

Steven R. Kirk et al.

Summary: NG-QTAIM is a vector-based quantum chemical theory that can be used to predict various properties and reaction pathways of molecules. It can determine molecular chirality by studying the behavior of bond electrons. NG-QTAIM can provide non-geometric explanations and can be analyzed using the QuantVec software.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

Add to Collection

Article Chemistry, Physical

Chiral and steric effects in ethane: A next generation QTAIM interpretation

Zi Li et al.

Summary: This paper introduces a new development in the investigation of the chirality of ethane using the next generation quantum theory of atoms in molecules (NG-QTAIM). A new isomer type Q(sigma) is discovered and defined as a 'null-isomer'. The study suggests that the staggered geometry of ethane can be explained by steric effects rather than hyper-conjugation. It also finds that the application of an electric field can reduce the steric effects.

CHEMICAL PHYSICS LETTERS (2022)

Add to Collection

Article Chemistry, Physical

Mixed chiral and achiral character in substituted ethane: A next generation QTAIM perspective

Zi Li et al.

Summary: Using the newly introduced spanning stress tensor trajectory U-sigma-space construction, a chirality investigation of singly and doubly substituted ethane with halogen substituents was conducted. It was found that the singly substituted ethane was overall achiral, while the achiral character of the doubly substituted ethane was mainly influenced by the presence of the very light F atom.

CHEMICAL PHYSICS LETTERS (2022)

Add to Collection

Article Chemistry, Physical

Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons

Tianlv Xu et al.

Summary: This study demonstrates, for the first time, the equivalence between molecular chirality and helical characteristics through the quantification of a chirality-helicity measure consistent with photoexcitation circular dichroism experiments, showing the necessity of this measure to differentiate between chiral behaviors in formally achiral species. Additionally, phenomena such as Walden inversion, transition states, and intermediate structures reveal the significance of this relationship in asymmetric synthetic reactions.

CHEMPHYSCHEM (2021)

Add to Collection

Article Chemistry, Physical

Control of chirality, bond flexing and anharmonicity in an electric field

Zi Li et al.

Summary: The study identified hidden S-character chirality in glycine and induced stereoisomer formation through the application of an electric field; chirality control and bond-flexing were found to be influenced by the direction of the electric field; comparisons between glycine, alanine, and lactic acid quantified preferences for S and R stereoisomers.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

A comparison of QTAIM and the stress tensor for Chirality-Helicity equivalence in S and R stereoisomers

Tianlv Xu et al.

CHEMICAL PHYSICS LETTERS (2020)

Add to Collection

Article Chemistry, Physical

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

Tian Tian et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Next generation QTAIM for the design of quinone-based switches

Tian Tian et al.

CHEMICAL PHYSICS LETTERS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

The destabilization of hydrogen bonds in an external E-field for improved switch performance

Tianlv Xu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Rate Constants for the Reactions of OH Radicals with the (E)/(Z) Isomers of CFCl=CFCl and (E)-CHF=CHF

Kazuaki Tokuhashi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Add to Collection

Article Chemistry, Physical

Stress tensor eigenvector following with next-generation quantum theory of atoms in molecules

Jia Hui Li et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor

Ping Yang et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)

Add to Collection

Article Chemistry, Multidisciplinary

New Insights into the Origin of the cis-Configuration Preferences in 1,2-Dihaloethenes: The Importance of the Bonding Orbital Deviations

Leila Tavanaei et al.

AUSTRALIAN JOURNAL OF CHEMISTRY (2018)

Add to Collection

Article Chemistry, Physical

Quinone-based switches for candidate building blocks of molecular junctions with QTAIM and the stress tensor

Tianlv Xu et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)

Add to Collection

Article Chemistry, Medicinal

Algorithmic Analysis of Cahn-IngoId-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation

Robert M. Hanson et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Add to Collection

Article Chemistry, Physical

QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene

Wei Jie Huang et al.

CHEMICAL PHYSICS LETTERS (2018)

Add to Collection

Article Chemistry, Physical

The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space

Ming Xing Hu et al.

CHEMICAL PHYSICS LETTERS (2017)

Add to Collection

Article Chemistry, Physical

A stress tensor eigenvector projection space for the (H2O)5 potential energy surface

Tianlv Xu et al.

CHEMICAL PHYSICS LETTERS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Distinguishing and Quantifying the Torquoselectivity in Competitive Ring-Opening Reactions Using the Stress Tensor and QTAIM

Huan Guo et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Add to Collection

Article Chemistry, Physical

Biphenyl: A Stress Tensor and Vector-Based Perspective Explored Within the Quantum Theory of Atoms in Molecules

Samantha Jenkins et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Add to Collection

Article Chemistry, Physical

Revisiting the 'cis-effect' in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods

Debi Banerjee et al.

MOLECULAR PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

The cis-effect using the topology of the electronic charge density

Samantha Jenkins et al.

MOLECULAR PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Origin of the cis-Effect: a Density Functional Theory Study of Doubly Substituted Ethylenes

Zhao Dong-Bo et al.

ACTA PHYSICO-CHIMICA SINICA (2013)

Add to Collection

Article Chemistry, Physical

Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4

David Feller et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Add to Collection

Article Chemistry, Physical

Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian

James S. M. Anderson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Add to Collection

Article Chemistry, Physical

Pseudo Jahn-Teller origin of cis-trans and other conformational changes. The role of double bonds

Pablo Garcia-Fernandez et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

A diagnostic for determining the quality of single-reference electron correlation methods

Timothy J. Lee et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Add to Collection

Article Chemistry, Physical

How Ambiguous Is the Local Kinetic Energy?

James S. M. Anderson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Add to Collection

Review Statistics & Probability

Kolmogorov-Zurbenko filters

Wei Yang et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL STATISTICS (2010)

Add to Collection

Article Chemistry, Physical

An electron-preceding perspective on the deformation of materials

Paul W. Ayers et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Bond Paths Are Not Chemical Bonds

Richard F. W. Bader

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Add to Collection

Article Chemistry, Multidisciplinary

The Origin of Cis Effect in 1,2-Dihaloethenes: The Quantitative Comparison of Electron Delocalizations and Steric Exchange Repulsions

Takashi Yamamoto et al.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2008)

Add to Collection

Article Chemistry, Physical

Electronic stress tensor description of chemical bonds using nonclassical bond order concept

Pawel Szarek et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Organic

The importance of lone pair delocalizations:: Theoretical investigations on the stability of cis and trans isomers in 1,2-halodiazenes

Takashi Yamamoto et al.

JOURNAL OF ORGANIC CHEMISTRY (2008)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Synthesis and characterization of silyldichloramines, their reactions with F- ions, instability of N2Cl2 and NCl2-, and formation of NCl3

Stefan Schneider et al.

INORGANIC CHEMISTRY (2007)

Add to Collection

Article Chemistry, Physical

The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities

S Jenkins et al.

CHEMICAL PHYSICS LETTERS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.