4.8 Article

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Related references

Note: Only part of the references are listed.
Correction Chemistry, Multidisciplinary

Cycloadditions of Cyclopentadiene and Cycloheptatriene with Tropones: All Endo-[6+4] Cycloadditions Are Ambimodal (vol 143, pg 3918, 2021)

Cooper S. Jamieson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

Article Computer Science, Interdisciplinary Applications

Supervised learning of a chemistry functional with damped dispersion

Yiwei Liu et al.

Summary: In this study, we optimized a singly hybrid functional called CF22D, which outperforms most existing non-doubly hybrid functionals in terms of accuracy in chemistry. By using a flexible functional form that combines a global hybrid meta-nonseparable gradient approximation with a damped dispersion term, we trained CF22D using a large database and performance-triggered iterative supervised training. The use of a combined database demonstrated CF22D's good performance across various chemical properties and systems.

NATURE COMPUTATIONAL SCIENCE (2023)

Review Chemistry, Physical

Quantum-chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review

Alina F. Sattarova et al.

Summary: This review highlights the essential role of quantum chemistry in interpreting experimental measurements of fullerene and its derivatives, focusing on a wide range of molecular properties. The use of density functional theory and computational studies demonstrate the promising prospects of quantum-chemical calculations in various fields of fullerene chemistry, such as geometric parameters, electronic structures, and reaction mechanisms. Potential readers are provided with a wealth of references for further exploration of computational approaches in this area.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2022)

Article Chemistry, Multidisciplinary

Ambimodal Bispericyclic [6+4]/[4+6] Transition State Competes with Diradical Pathways in the Cycloheptatriene Dimerization: Dynamics and Experimental Characterization of Thermal Dimers

Qingyang Zhou et al.

Summary: The thermal dimerization of cycloheptatriene can occur through a concerted [6 + 4] cycloaddition via an ambimodal [6 + 4]/[4 + 6] transition state or a stepwise diradical (6 + 2) cycloaddition. The resulting dimers undergo intramolecular [4 + 2] cycloadditions to form thermally stable tetracyclic products. The energy barrier in cycloheptatriene dimerization is attributed to its high distortion energy. Experimental studies confirmed the predicted reaction pathways.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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)

Review Chemistry, Multidisciplinary

Mechanistic Studies of Transition-Metal-Catalyzed [2+2+2] Cycloaddition Reactions

Anna Roglans et al.

Summary: The review in this article covers the mechanistic aspects of the transition-metal-catalyzed [2 + 2 + 2] cycloaddition reaction involving various unsaturated substrates with metals such as Co, Ni, Ru, Rh, Ir, Pd, etc. It provides an overview from the early studies to the present day, focusing on the key mechanistic aspects that influence reactivity and selectivity, comparing different unsaturated substrates and transition metals used.

CHEMICAL REVIEWS (2021)

Review Chemistry, Multidisciplinary

Click Chemistry with Cyclopentadiene

Brian J. Levandowski et al.

Summary: This review discusses the reactivity and stability of cyclopentadiene and its derivatives in cycloaddition reactions, highlighting their high reactivities and yields. The history and applications of cyclopentadiene click reactions are also explored.

CHEMICAL REVIEWS (2021)

Article Chemistry, Multidisciplinary

Cycloadditions of Cyclopentadiene and Cycloheptatriene with Tropones: All Endo-[6+4] Cycloadditions Are Ambimodal

Cooper S. Jamieson et al.

Summary: Through quantum mechanical studies and molecular dynamics simulations, it was found that the cycloadditions of cyclopentadiene and cycloheptatriene with tropone involve ambimodal transition states, leading to a complex network of products. This general concept was supported by calculations of simple parent systems and a thorough meta-analysis of literature examples.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol-1 barrier heights

Sebastian Kozuch et al.

Summary: The study discusses the influence of quantum tunneling on comparing experimental and theoretical activation parameters, finding that the tunneling effect may have a considerable impact on results at low temperatures, particularly around 80 K.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Multidisciplinary Sciences

M06-SX screened-exchange density functional for chemistry and solid-state physics

Ying Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Article Chemistry, Physical

The Molpro quantum chemistry package

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Chemistry, Multidisciplinary

Status and Challenges of Density Functional Theory

Pragya Verma et al.

TRENDS IN CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Dispersion Forces: Neither Fluctuating Nor Dispersing

Donald G. Truhlar

JOURNAL OF CHEMICAL EDUCATION (2019)

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity

Xiao-Song Xue et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Multidisciplinary

Relationships between Product Ratios in Ambimodal Pericyclic Reactions and Bond Lengths in Transition Structures

Zhongyue Yang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Multidisciplinary Sciences

Revised M06 density functional for main-group and transition-metal chemistry

Ying Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)

Article Chemistry, Multidisciplinary

Mechanisms and Origins of Periselectivity of the Ambimodal [6+4] Cycloadditions of Tropone to Dimethylfulvene

Peiyuan Yu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

J. C. Sancho-Garcia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Multidisciplinary Sciences

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Ying Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Chemistry, Physical

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Dimitrios G. Liakos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Eric Bremond et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

Roberto Peverati et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

Roberto Peverati et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Multidisciplinary

Click Chemistry: 1,2,3-Triazoles as Pharmacophores

Sandip G. Agalave et al.

CHEMISTRY-AN ASIAN JOURNAL (2011)

Review Chemistry, Inorganic & Nuclear

The copper(I)-catalyzed alkyne-azide cycloaddition (CuAAC) click reaction and its applications. An overview

Liyuan Liang et al.

COORDINATION CHEMISTRY REVIEWS (2011)

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Roberto Peverati et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Physical

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Sebastian Kozuch et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

Robert Huenerbein et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Review Chemistry, Physical

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

Jingjing Zheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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)

Article Chemistry, Physical

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

Tobias Schwabe et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Medicinal

Basis set exchange: A community database for computational sciences

Karen L. Schuchardt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Chemistry, Physical

Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

Density functionals for inorganometallic and organometallic chemistry

NE Schultz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Effectiveness of diffuse basis functions for calculating relative energies by density functional theory

BJ Lynch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Article Chemistry, Multidisciplinary

An unexpected bispericyclic transition structure leading to 4+2 and 2+4 cycloadducts in the endo dimerization of cyclopentadiene

P Caramella et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)