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。Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions
Diana Yepes et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
The Activation Strain Model in the Light of Real Space Energy Partitions
Jose Luis Casals-Sainz et al.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2020)
Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions
Trevor A. Hamlin et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2019)
Unravelling the Mysteries of the [3+2] Cycloaddition Reactions
Mar Rios-Gutierrez et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2019)
Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis
Katherine Paredes-Gil et al.
JOURNAL OF MOLECULAR MODELING (2019)
Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: a reaction force constant analysis
Diana Yepes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis
Diana Yepes et al.
JOURNAL OF MOLECULAR MODELING (2018)
A computational model to predict the Diels-Alder reactivity of aryl/alkyl-substituted tetrazines
Dennis Svatunek et al.
MONATSHEFTE FUR CHEMIE (2018)
Regioselective 1,3-Dipolar Cycloadditions of Diazoalkanes with Heteroatom-Substituted Alkynes: Theory and Experiment
Martin Breugst et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2018)
A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3+2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives
Luis R. Domingo et al.
JOURNAL OF ORGANIC CHEMISTRY (2018)
Elementary Derivation of the |Δμ| Big Is Good Rule
Ramon Alain Miranda-Quintana et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Electronegativity-a perspective
Peter Politzer et al.
JOURNAL OF MOLECULAR MODELING (2018)
An Occam's razor approach to chemical hardness: lex parsimoniae
Peter Politzer et al.
JOURNAL OF MOLECULAR MODELING (2018)
Nucleophilicity and Electrophilicity Parameters for Predicting Absolute Rate Constants of Highly Asynchronous 1,3-Dipolar Cycloadditions of Aryldiazomethanes
Harish Jangra et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Dipolar cycloadditions and the || big is good rule: a computational study
Ramon Alain Miranda-Quintana et al.
THEORETICAL CHEMISTRY ACCOUNTS (2018)
Regio- and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes
Felipe S. Vilhena et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2017)
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study
Ramon Alain Miranda-Quintana et al.
JOURNAL OF MOLECULAR MODELING (2017)
On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate
A. I. Adjieufack et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
F. Matthias Bickelhaupt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Insight into the Mechanism of the Michael Reaction
Carolina Giraldo et al.
CHEMPHYSCHEM (2016)
Charge transfer and chemical potential in 1,3-dipolar cycloadditions
Ramon Alain Miranda-Quintana et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Insights into some Diels-Alder cycloadditions via the electrostatic potential and the reaction force constant
Jane S. Murray et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2015)
Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels-Alder Reactions of 1,2,4,5-Tetrazines
Fang Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions
Diana Yepes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers
Diana Yepes et al.
JOURNAL OF MOLECULAR MODELING (2013)
Perspectives on the reaction force constant
Peter Politzer et al.
JOURNAL OF MOLECULAR MODELING (2013)
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes
Diana Yepes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
The reaction force constant: an indicator of the synchronicity in double proton transfer reactions
Diana Yepes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Recent Advances in Nitrile Oxide Cycloadditions. Synthesis of Isoxazolines
Digamber Rane et al.
CURRENT ORGANIC SYNTHESIS (2011)
Computational Methods To Calculate Accurate Activation and Reaction Energies of 1,3-Dipolar Cycloadditions of 24 1,3-Dipoles
Yu Lan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity
Lai Xu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
The activation strain model of chemical reactivity
Willem-Jan van Zeist et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2010)
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
Mariusz P. Mitoraj et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
The reaction force. A scalar property to characterize reaction mechanisms
Jorge Martinez et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2009)
The reaction force and the transition region of a reaction
Alejandro Toro-Labbe et al.
JOURNAL OF MOLECULAR MODELING (2009)
Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene
Jaroslav V. Burda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
Pablo Jaque et al.
CHEMICAL PHYSICS LETTERS (2008)
Theory of 1,3-dipolar cycloadditions: Distortion/interaction and frontier molecular orbital models
Daniel H. Ess et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Click chemistry reactions in medicinal chemistry: Applications of the 1,3-dipolar cycloaddition between azides and alkynes
Gian Cesare Tron et al.
MEDICINAL RESEARCH REVIEWS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Intramolecular 1,3-dipolar cycloaddition reactions in targeted syntheses
Vijay Nair et al.
TETRAHEDRON (2007)
Distortion/Interaction energy control of 1,3-dipolar cycloaddition reactivity
Daniel H. Ess et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
1,3-dipolar cycloadditions of azides and alkynes: A universal ligation tool in polymer and materials science
Jean-Francois Lutz
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Conceptual, qualitative, and quantitative theories of 1,3-dipolar and Diels-Alder cycloadditions used in synthesis
Daniel H. Ess et al.
ADVANCED SYNTHESIS & CATALYSIS (2006)
Reaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine
Elizabeth Rincon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Consistent theoretical description of 1,3-dipolar cycloaddition reactions
S Grimme et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Activation energies of pericyclic reactions: Performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions
DH Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
The reaction force:: Three key points along an intrinsic reaction coordinate
P Politzer et al.
JOURNAL OF CHEMICAL SCIENCES (2005)
New dual descriptor for chemical reactivity
C Morell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A butane analogue, 3-hexyne, is eclipsed
RK Bohn
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Energy and chemical force profiles from the Marcus equation
J Martínez et al.
CHEMICAL PHYSICS LETTERS (2004)
A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides
LT Nguyen et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Importance of charge-transfer effects in regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes
J Korchowiec et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Femtochemistry: Atomic-scale dynamics of the chemical bond
AH Zewail
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Theoretical study of the double proton transfer in the CHX-XH•••CHX-XH (X = O, S) complexes
P Jaque et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)