☆ 4.6 Article

High-Pressure Reaction Profiles and Activation Volumes of 1,3-Cyclohexadiene Dimerizations Computed by the Extreme Pressure-Polarizable Continuum Model (XP-PCM)

CHEMISTRY-A EUROPEAN JOURNAL (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Quantum chemical modeling of molecules under pressure

Tim Stauch

Summary: Pressure can induce structural and electronic changes in molecules, and quantum chemical methods such as the polarizable continuum model, force-modified potential energy surface, and compression force field approach have been developed to describe these changes. Theoretical backgrounds and applications of these methods are discussed, along with challenges and potential routes for future development within the field.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Evolution of the Diels-Alder Reaction Mechanism since the 1930s: Woodward, Houk with Woodward, and the Influence of Computational Chemistry on Understanding Cycloadditions

Kendall N. Houk et al.

Summary: This review article traces the evolution of Woodward's mechanistic thinking from proposing a charge-transfer mechanism to developing the Woodward-Katz two-stage concerted mechanism and orbital symmetry control. Research by Houk in Woodward's lab tested the theory's predictions. Modern calculations have confirmed Woodward's descriptions of cyclopentadiene dimerization mechanism and the discovery of ambimodal or bis-pericyclic transition states. Hoffmann's Coda reflects on the joy of following the cycloaddition story from Woodward's youth to trajectory simulations today.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Article Chemistry, Physical

Modeling Molecules under Pressure with Gaussian Potentials

Maximilian Scheurer et al.

Summary: The GOSTSHYP approach is a new electronic structure method for modeling atoms and molecules under pressure, allowing for straightforward geometry optimizations and ab initio molecular dynamics simulations. Results obtained under pressure using GOSTSHYP fall within the range of established computational methods for high-pressure chemistry, demonstrating its ability to successfully model pressure-induced chemical reactions.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride

Matteo Boccalini et al.

Summary: The study utilizes the XP-PCM method to investigate the structural and vibrational properties of the molecular units of sulfur hexafluoride crystal as a function of pressure. Through single molecule calculations, a consistent interpretation of experimental measurements is provided by taking into account the effect of pressure on both molecular structure and vibrational normal modes.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes

FengXia Xiao et al.

ACS OMEGA (2020)

添加到收藏夹

Article Chemistry, Physical

A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure

Tim Stauch

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Organic

High-Pressure-Promoted and Facially Selective Diels-Alder Reactions of Enzymatically Derived cis-1,2-Dihydrocatechols and Their Acetonide Derivatives: Enantiodivergent Routes to Homochiral and Polyfunctionalized Bicyclo[2.2.2]octenes

Scott G. Stewart et al.

JOURNAL OF ORGANIC CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Measuring and modelling mechanochemical reaction kinetics

Alejandro Boscoboinik et al.

CHEMICAL COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions

Daniele Loco et al.

CHEMICAL COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Physical

Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study

Roberto Cammi

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Quantum Chemical Study on the High-Pressure Effect for [4+4] Retrocycloaddition of Anthracene Cyclophane Photodimer

Ryoichi Fukuda et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model

Roberto Cammi et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)

添加到收藏夹

Article Engineering, Chemical

On Stress-Induced Tribochemical Reaction Rates

Wilfred Tysoe

TRIBOLOGY LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

Chiara Caratelli et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective

Bo Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

F. Matthias Bickelhaupt et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Article Chemistry, Physical

Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure

Tao Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of high pressure on the topography of potential energy surfaces

Jacob Spooner et al.

CANADIAN JOURNAL OF CHEMISTRY (2016)

添加到收藏夹

Article Chemistry, Physical

A mechanochemical study of the effects of compression on a Diels-Alder reaction

Sanjiv K. Jha et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

Marco Pagliai et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

添加到收藏夹

Article Chemistry, Physical

Molecular Origin of Mechanical Sensitivity of the Reaction Rate in Anthracene Cyclophane Isomerization Reveals Structural Motifs for Rational Design of Mechanophores

Nikolay V. Plotnikov et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

添加到收藏夹

Article Chemistry, Physical

Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case

Ryoichi Fukuda et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

A New Extension of the Polarizable Continuum Model: Toward a Quantum Chemical Description of Chemical Reactions at Extreme High Pressure

Roberto Cammi

JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads

Bo Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Transannular [6+4] and Ambimodal Cycloaddition in the Biosynthesis of Heronamide A

Peiyuan Yu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Chemistry, Physical

Reaction Profiles and Energy Surfaces of Compressed Species

Jacob Spooner et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

Marco Pagliai et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Review Chemistry, Organic

High-Pressure Transformations in Natural Product Synthesis

Cedric L. Hugelshofer et al.

SYNTHESIS-STUTTGART (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Why Are Some Reactions Slower at Higher Temperatures?

Laura E. Revell et al.

JOURNAL OF CHEMICAL EDUCATION (2013)

添加到收藏夹

Article Chemistry, Physical

Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

R. Cammi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics calculation of molecular volumes and volumes of activation

J. Spooner et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics calculation of activation volumes

Elna Deglint et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Organic

Transition states for the dimerization of 1,3-cyclohexadiene:: A DFT, CASPT2, and CBS-QB3 quantum mechanical investigation

Daniel H. Ess et al.

JOURNAL OF ORGANIC CHEMISTRY (2008)

添加到收藏夹

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

添加到收藏夹

Review Chemistry, Multidisciplinary

The chemical imagination at work in very tight places

Wojciech Grochala et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

添加到收藏夹

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

N-electron valence state perturbation theory:: a fast implementation of the strongly contracted variant

C Angeli et al.

CHEMICAL PHYSICS LETTERS (2001)

添加到收藏夹

Article Chemistry, Physical

Introduction of n-electron valence states for multireference perturbation theory

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.