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CONICAL INTERSECTIONS AND ORGANIC REACTION MECHANISMS

2004; Linguagem: Inglês

10.1142/9789812565464_0006

1793-0766

Annapaola Migani, Massimo Olivucci,

History and advancements in chemistry

Advanced Series in Physical ChemistryConical Intersections, pp. 271-320 (2004) No AccessCONICAL INTERSECTIONS AND ORGANIC REACTION MECHANISMSAnnapaola Migani and Massimo OlivucciAnnapaola MiganiDipartimento di Chimica dell'Università di Siena, via Aldo Moro, I-53100 Siena, Italy and Massimo OlivucciDipartimento di Chimica dell'Università di Siena, via Aldo Moro, I-53100 Siena, Italyhttps://doi.org/10.1142/9789812565464_0006Cited by:44 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction: The Search for the Photochemical Funnel Mechanistic Results General Structure of the Photochemical Reaction Path Bond Making, Bond Breaking, Group Exchange, Electron Transfer Chemical Reaction, Quenching and Deactivation Classification of Conical Intersections in Organic Compounds Tracing and Recording Conical Intersections Types of Classification Basic Organic and Bioorganic Chromophores Conjugated Dienes and Polyenes Cyclocta-1,3,5,7-tetraene Conjugated Enones Benzene and [18]annulene Indole Tryptophan Cytosine Benzopyran Conclusions Acknowledgments References FiguresReferencesRelatedDetailsCited By 44Perturbing π‐clouds with Substituents to Study the Effects on Reaction Dynamics of gauche ‐1,3‐Butadiene to Bicyclobutane ElectrocyclizationPapu Kalita, Biman Medhi, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya and Nikhil Gupt et al.22 November 2022 | ChemPhysChem, Vol. 15Generalized Formulation of the Density Functional Tight Binding-Based Restricted Ensemble Kohn–Sham Method with Onsite Correction to Long-Range CorrectionIn Seong Lee and Seung Kyu Min12 May 2022 | Journal of Chemical Theory and Computation, Vol. 18, No. 6The moving crude adiabatic alternative to the adiabatic representation in excited state dynamicsRosa Maskri and Loïc Joubert-Doriol28 March 2022 | Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 380, No. 2223Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical IntersectionsSpiridoula Matsika22 June 2021 | Chemical Reviews, Vol. 121, No. 15Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFTSeunghoon Lee, Svetlana Shostak, Michael Filatov and Cheol Ho Choi8 July 2019 | The Journal of Physical Chemistry A, Vol. 123, No. 30Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn–Sham Method in the Context of the Density Functional Tight Binding ApproachIn Seong Lee, Michael Filatov and Seung Kyu Min10 April 2019 | Journal of Chemical Theory and Computation, Vol. 15, No. 5Quantum chemical design of rotary molecular motorsBaswanth Oruganti, Jun Wang and Bo Durbeej12 May 2017 | International Journal of Quantum Chemistry, Vol. 118, No. 1Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex EnvironmentsIgor Schapiro, Patrick Zakhia El-Khoury and Massimo Olivucci29 January 2017Controlling S 2 Population in Cyanine Dyes Using Shaped Femtosecond PulsesMuath Nairat, Arkaprabha Konar, Vadim V. Lozovoy, Warren F. Beck and G. J. Blanchard et al.14 March 2016 | The Journal of Physical Chemistry A, Vol. 120, No. 11Solvent effects on de-excitation channels in the p-coumaric acid methyl ester anion, an analogue of the photoactive yellow protein (PYP) chromophoreFrancisco F. García-Prieto, Aurora Muñoz-Losa, M. Luz Sánchez, M. Elena Martín and Manuel A. Aguilar1 January 2016 | Physical Chemistry Chemical Physics, Vol. 18, No. 39Accurate nonadiabatic dynamicsHua Guo and David R. Yarkony1 January 2016 | Physical Chemistry Chemical Physics, Vol. 18, No. 38Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex EnvironmentsIgor Schapiro, Patrick Zakhia El-Khoury and Massimo Olivucci8 April 2016Vibrationally Coherent Preparation of the Transition State for Photoisomerization of the Cyanine Dye Cy5 in WaterMichael M. Bishop, Jerome D. Roscioli, Soumen Ghosh, Jenny Jo Mueller and Nolan C. Shepherd et al.3 June 2015 | The Journal of Physical Chemistry B, Vol. 119, No. 23Problem-free time-dependent variational principle for open quantum systemsLoïc Joubert-Doriol and Artur F. Izmaylov7 Apr 2015 | The Journal of Chemical Physics, Vol. 142, No. 13Quantum dynamics in open quantum-classical systemsRaymond Kapral30 January 2015 | Journal of Physics: Condensed Matter, Vol. 27, No. 7A comprehensive spectroscopic investigation of α-(2-naphthyl)-N-methylnitrone: a computational study on photochemical nitrone–oxaziridine conversion and thermal E–Z isomerization processesPraveen Saini and Anjan Chattopadhyay1 January 2015 | RSC Advances, Vol. 5, No. 28Description of Conical Intersections with Density Functional MethodsMiquel Huix-Rotllant, Alexander Nikiforov, Walter Thiel and Michael Filatov21 April 2015A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic modelJulia S. Endicott, Loïc Joubert-Doriol and Artur F. Izmaylov21 Jul 2014 | The Journal of Chemical Physics, Vol. 141, No. 3Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial MotionMichael Filatov and Massimo Olivucci7 April 2014 | The Journal of Organic Chemistry, Vol. 79, No. 8Analysis of geometric phase effects in the quantum-classical Liouville formalismIlya G. Ryabinkin, Chang-Yu Hsieh, Raymond Kapral and Artur F. Izmaylov28 Feb 2014 | The Journal of Chemical Physics, Vol. 140, No. 8Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling modelLoïc Joubert-Doriol, Ilya G. Ryabinkin and Artur F. Izmaylov21 Dec 2013 | The Journal of Chemical Physics, Vol. 139, No. 23Photodeactivation paths in norbornadieneIvana Antol3 April 2013 | Journal of Computational Chemistry, Vol. 34, No. 17The Molecular Mechanism of Thermal Noise in Rod PhotoreceptorsSamer Gozem, Igor Schapiro, Nicolas Ferré and Massimo Olivucci7 Sep 2012 | Science, Vol. 337, No. 6099Progress and Challenges in the Calculation of Electronic Excited StatesLeticia González, Daniel Escudero and Luis Serrano-Andrés16 September 2011 | ChemPhysChem, Vol. 13, No. 1Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex EnvironmentsIgor Schapiro, Patrick Zakhia El-Khoury and Massimo Olivucci7 November 2014Electronically excited states and photodynamics: a continuing challengeFelix Plasser, Mario Barbatti, Adélia J. A. Aquino and Hans Lischka11 January 2012 | Theoretical Chemistry Accounts, Vol. 131, No. 1Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedraneMasato Sumita, Kazuya Saito and Yoshitaka Tateyama1 Aug 2011 | Computational and Theoretical Chemistry, Vol. 969, No. 1-3Using the computer to understand the chemistry of conical intersectionsIgor Schapiro, Federico Melaccio, Elena N. Laricheva and Massimo Olivucci27 October 2020 | Photochemical & Photobiological Sciences, Vol. 10, No. 6Initial excited-state relaxation of the bilin chromophores of phytochromes: a computational studyAngela Strambi and Bo Durbeej27 October 2020 | Photochemical & Photobiological Sciences, Vol. 10, No. 4Nonradiative Deactivation of Excited Hemicyanines Studied with Submolecular Spatial Resolution by Time-Resolved Surface Second Harmonic Generation at Liquid−Liquid InterfacesGaelle Martin-Gassin, Diego Villamaina and Eric Vauthey8 February 2011 | Journal of the American Chemical Society, Vol. 133, No. 8Anabaena sensory rhodopsin is a light-driven unidirectional rotorAngela Strambi, Bo Durbeej, Nicolas Ferré and Massimo Olivucci22 November 2010 | Proceedings of the National Academy of Sciences, Vol. 107, No. 50Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistryEnrico Tapavicza, Ivano Tavernelli, Ursula Rothlisberger, Claudia Filippi and Mark E. Casida28 Sep 2008 | The Journal of Chemical Physics, Vol. 129, No. 12An Extended Conical Intersection Seam Associated with a Manifold of Decay Paths: Excited-State Intramolecular Proton Transfer in O -HydroxybenzaldehydeAnnapaola Migani, Lluís Blancafort, Michael A. Robb and Anthony D. DeBellis13 May 2008 | Journal of the American Chemical Society, Vol. 130, No. 22Revisiting the S1 / S0 Degeneracy Space along the Exocyclic Methylene Twist Motion of Fulvene through a Two-Step ProcedureMasato Sumita and Kazuya Saito9 November 2007 | Journal of Chemical Theory and Computation, Vol. 4, No. 1Troubleshooting time-dependent density-functional theory for photochemical applications: OxiraneFelipe Cordova, L. Joubert Doriol, Andrei Ipatov, Mark E. Casida and Claudia Filippi et al.28 Oct 2007 | The Journal of Chemical Physics, Vol. 127, No. 16An analytical second-order description of the S 0 /S 1 intersection seam: fulvene revisitedFabrizio Sicilia, Michael J. Bearpark, Lluìs Blancafort and Michael A. Robb26 May 2007 | Theoretical Chemistry Accounts, Vol. 118, No. 1Energetics of Cytosine Singlet Excited-State Decay Paths-A Difficult Case for CASSCF and CASPT2†Lluís Blancafort9 May 2007 | Photochemistry and Photobiology, Vol. 83, No. 3Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended SeamFabrizio Sicilia, Lluís Blancafort, Michael J. Bearpark and Michael A. Robb28 February 2007 | The Journal of Physical Chemistry A, Vol. 111, No. 11Ab Initio Study on One-Way Photoisomerization of the Maleic Acid and Fumaric Acid Anion Radical System as a Model System of Their EstersMasato Sumita and Kazuya Saito17 October 2006 | The Journal of Physical Chemistry A, Vol. 110, No. 44Novel perspectives in quantum dynamicsFabien Gatti2 December 2005 | Theoretical Chemistry Accounts, Vol. 116, No. 1-3Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theoryP. B. Coto, A. Sinicropi, L. De Vico, N. Ferré and M. Olivucci21 February 2007 | Molecular Physics, Vol. 104, No. 5-7Escape from the double cone: Optimized descriptions of the seam space using gateway modesDavid R. Yarkony1 Oct 2005 | The Journal of Chemical Physics, Vol. 123, No. 13Light-Driven Unidirectional Rotation in a Molecule: ROKS SimulationStephan Grimm, Christoph Bräuchle and Irmgard Frank12 Sep 2005 | ChemPhysChem, Vol. 6, No. 9Statistical and nonstatistical nonadiabatic photodissociation from the first excited state of the hydroxymethyl radicalDavid R. Yarkony22 Feb 2005 | The Journal of Chemical Physics, Vol. 122, No. 8 Conical IntersectionsMetrics History PDF download