Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor
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Tianlv Xu | Roya Momen | Samantha Jenkins | Steven R. Kirk | Alireza Azizi | P. Yang | Ping Yang | S. Jenkins | S. Kirk | Roya Momen | Alireza Azizi | Tianlv Xu | T. Xu
[1] Kenichi Fukui,et al. The Role of Frontier Orbitals in Chemical Reactions (Nobel Lecture) , 1982 .
[2] P Coppens,et al. Chemical applications of X-ray charge-density analysis. , 2001, Chemical reviews.
[3] Paul Geerlings,et al. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. , 2012, Accounts of chemical research.
[4] Julio Caballero,et al. Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles. , 2015, Physical chemistry chemical physics : PCCP.
[5] R. Bader,et al. A Bond Path: A Universal Indicator of Bonded Interactions , 1998 .
[6] Samantha Jenkins,et al. The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective. , 2014, Physical chemistry chemical physics : PCCP.
[7] M. Robb,et al. Can Diarylethene Photochromism Be Explained by a Reaction Path Alone? A CASSCF Study with Model MMVB Dynamics , 2003 .
[8] Elfi Kraka,et al. Description of chemical reactions in terms of the properties of the electron density , 1992 .
[9] Lingling Wang,et al. Distinguishing and quantifying the torquoselectivity in competitive ring‐opening reactions using the stress tensor and QTAIM , 2016, J. Comput. Chem..
[10] Paul W Ayers,et al. An electron-preceding perspective on the deformation of materials. , 2009, The Journal of chemical physics.
[11] Dirk Trauner,et al. Biosynthetic and biomimetic electrocyclizations. , 2005, Chemical reviews.
[12] Dieter Cremer,et al. Chemische Bindungen ohne Bindungselektronendichte -reicht die Differenzdichteanalyse zur Bindungsbeschreibung aus?† , 1984 .
[13] Lingling Wang,et al. QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor. , 2017, The journal of physical chemistry. A.
[14] Julio R. Maza,et al. A QTAIM perspective of the Si6Li6 potential energy surface using quantum topology phase diagrams , 2014 .
[15] Claude Lecomte,et al. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges , 2015, IUCrJ.
[16] Samantha Jenkins,et al. Direct space representation of metallicity and structural stability in SiO solids , 2002 .
[17] Paul W. Ayers,et al. Bond metallicity measures , 2015 .
[18] S. Kobatake,et al. Extraordinarily Low Cycloreversion Quantum Yields of Photochromic Diarylethenes with Methoxy Substituents , 2001 .
[19] Paul W. Ayers,et al. Bond metallicity of materials from real space charge density distributions , 2009 .
[20] R. Bader,et al. Quantum Theory of Atoms in Molecules–Dalton Revisited , 1981 .
[21] Paul W. Ayers,et al. Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density. , 2011, The Journal of chemical physics.
[22] Tianlv Xu,et al. Biphenyl: A stress tensor and vector‐based perspective explored within the quantum theory of atoms in molecules , 2015 .
[23] R. Bader,et al. Bond paths are not chemical bonds. , 2009, The journal of physical chemistry. A.
[24] George S. Hammond,et al. A Correlation of Reaction Rates , 1955 .
[25] Masahiro Irie,et al. Synthesis and Properties of Photochromic Diarylethenes with Heterocyclic Aryl Groups , 1998 .
[26] D. Jacquemin,et al. Modeling Diarylethene Excited States with Ab Initio Tools: From Model Systems to Large Multimers , 2017 .
[27] Tianlv Xu,et al. The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space , 2017 .
[28] Alejandro Toro-Labbé,et al. The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex. , 2007, The journal of physical chemistry. A.
[29] Paul W Ayers,et al. Understanding the Woodward-Hoffmann rules by using changes in electron density. , 2007, Chemistry.
[30] S. Jenkins,et al. Structures, energies and bonding in neutral and charged Li microclusters , 2012, Journal of Molecular Modeling.
[31] R. Bader,et al. Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule , 1980 .
[32] Alejandro Morales-Bayuelo,et al. Understanding the electronic reorganization in the thermal isomerization reaction of trans‐3,4‐dimethylcyclobutene. Origins of outward Pseudodiradical {2n + 2π} torquoselectivity , 2013 .
[33] Philip Coppens. Die Ladungsdichteanalyse wird erwachsen , 2005 .
[34] Masahiro Irie,et al. Diarylethenes for Memories and Switches. , 2000, Chemical reviews.
[35] Shinichiro Nakamura,et al. Efficient Photocycloreversion Reaction of Diarylethenes by Introduction of Cyano Subsutituents to the Reactive Carbons , 2003 .
[36] S. Hecht,et al. Improving the fatigue resistance of diarylethene switches. , 2015, Journal of the American Chemical Society.
[37] Kenji Matsuda,et al. Photochromism of diarylethene molecules and crystals: memories, switches, and actuators. , 2014, Chemical reviews.