Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran

Simple protocol for preparation of Diels-Alder adducts of perfluorinated thioketones

(2019) Viacheslav Petrov et al.   JOURNAL OF FLUORINE CHEMISTRY

Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study

(2019) Congjie Zhang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Diels–Alder Click-Cross-Linked Hydrogels with Increased Reactivity Enable 3D Cell Encapsulation

(2018) Laura J. Smith et al.   BIOMACROMOLECULES

Reaction of 1-(het)aryl-3-bromoprop-2-ynones with furans in solid metal oxides or salts: cross-coupling or cycloaddition?

(2018) Denis N. Tomilin et al.   MENDELEEV COMMUNICATIONS

Diels–Alder reactions of “in situ” generated perfluorinated thioketones

(2018) Viacheslav Petrov et al.   CHEMICAL COMMUNICATIONS

Computational study of the 1,3-dipolar cycloaddition between methyl 2-trifluorobutynoate and substituted azides in terms of reactivity indices and activation parameters

(2017) Mohammed Salah et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Thermodynamic and molecular origin of interfacial rate enhancements and endo-selectivities of a Diels–Alder reaction

(2017) Vijay Beniwal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diels–Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions

(2016) Yun-Fang Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical study of the atmospherically important radical–radical reaction BrO + HO2; the product channel O2(a1Δg) + HOBr is formed with the highest rate

(2016) Ronald Chow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unconventional exo selectivity in thermal normal-electron-demand Diels–Alder reactions

(2016) Guo-Ming Ho et al.   Scientific Reports

The activation strain model and molecular orbital theory

(2015) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The confined space inside carbon nanotubes can dictate the stereo- and regioselectivity of Diels–Alder reactions

(2014) Nicole M. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions

(2014) Israel Fernández   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

(2014) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new C–C bond formation model based on the quantum chemical topology of electron density

(2014) Luis R. Domingo   RSC Advances

Origin of the “endo rule” in Diels-Alder reactions

(2013) Israel Fernández et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A generalization of the hartree-fock one-particle potential

(2010) Orville W. Day et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity

(2010) Lai Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Diels−Alder Exo Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations

(2009) Yu-hong Lam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Theoretical analysis of the regioselectivity of 1,3-dipolar cycloaddition of C-(methoxycarbonyl)-N-methyl with methyl acrylate and vinyl acetate

(2008) W. Benchouk et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

(2008) Patricia Pérez et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Origins of Stereoselectivity in the Diels−Alder Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: A Quantitative Computational Study†

(2008) Snezhana M. Bakalova et al.   JOURNAL OF PHYSICAL CHEMISTRY A