Photoinduced Phenomena in Nucleic Acids I : Nucleobases in the Gas Phase and in Solvents / / edited by Mario Barbatti, Antonio Carlos Borin, Susanne Ullrich

• Pubblicazione: Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015
• Edizione: 1st ed. 2015.
• Descrizione fisica: 1 online resource (VII, 362 p. 118 illus., 84 illus. in color.)
• Disciplina: 574.87328
• Soggetto topico: Biotechnology
• Persona (resp. second.): BarbattiMario; BorinAntonio Carlos; UllrichSusanne
• Note generali: Bibliographic Level Mode of Issuance: Monograph
• Nota di contenuto: Intro -- Preface -- Contents -- Photoinduced Processes in Nucleic Acids -- 1 Introduction -- 2 Historical Background -- 3 Absorption and Emission -- 4 Photodynamics -- 4.1 Monomers -- 4.1.1 Purine Bases -- 4.1.2 Pyrimidine Bases -- 4.1.3 Modified Bases -- Thio-analogues -- Aza-analogues -- 4.2 Base Pairs -- 4.3 Stacking, DNA Fragments -- 4.3.1 Photoinduced Pyrimidine Dimers -- 5 Open Problems and Debates in the Field -- 5.1 Deactivation of Adenine: Multiple Pictures -- 5.2 Cytosine: Tautomers, Triple Intersections, and Triplet States -- 5.3 Why Does Thymine Have the Longest Lifetime? -- 5.4 Dynamics Simulation Cacophony -- 5.5 UVA or UVB: Which Is Most Dangerous? -- 5.6 Does Ultrafast Deactivation Matter for Photostability? -- Conclusions -- References -- UV-Excitation from an Experimental Perspective: Frequency Resolved -- 1 Introduction -- 2 Vibronic Spectra -- 2.1 Spectroscopic Techniques -- 3 Isomers -- 4 Derivatives -- 5 Character of the Excited State -- 6 Tautomers -- 7 Intermolecular Effects: Clusters -- 8 Summary -- References -- Excitation of Nucleobases from a Computational Perspective I: Reaction Paths -- 1 Introduction -- 2 Computational Strategies in Photochemistry -- 2.1 Photochemical Reaction Paths -- 2.2 Quantum-Chemical Methods -- 3 Non-Adiabatic Photochemistry of Pyrimidines -- 3.1 Photochemical Reaction Paths for Thymine -- 3.2 Photochemical Reaction Paths for Cytosine -- 3.3 Photochemical Reaction Paths for Uracil -- 4 Non-Adiabatic Photochemistry of Purines -- 4.1 Photochemical Reaction Paths for Adenine -- 4.2 Photochemical Reaction Paths for Guanine -- 5 Final Remarks and Future Perspective -- References -- Excitation of Nucleobases from a Computational Perspective II: Dynamics -- 1 Introduction -- 2 Computational Approaches for Nuclear Dynamics -- 2.1 The Schrödinger Equation and the Born-Oppenheimer Approximation. ; 2.2 Quantum Dynamics -- 2.3 Multi-Configurational Time-Dependent Hartree -- 2.4 Molecular Dynamics -- 2.5 Ehrenfest Dynamics -- 2.6 Trajectory Surface Hopping -- 2.7 Full Multiple Spawning -- 3 Connection of the Dynamics Simulations to Experiment -- 3.1 Time Scale -- 3.2 System Size -- 3.3 Excitation Process -- 3.4 Quality of the Potential Energy Hypersurfaces -- 3.5 Representation -- 3.6 Probe Process -- 4 Photodynamics of Nucleobases -- 4.1 Adenine -- 4.1.1 Experimental Time Scales -- 4.1.2 Deactivation Mechanism -- 4.1.3 Final Discussion -- 4.2 Guanine -- 4.2.1 Experimental Observations -- 4.2.2 Deactivation Mechanism -- 4.2.3 Final Discussion -- 4.3 Cytosine -- 4.3.1 Experimental Observations -- 4.3.2 Deactivation Mechanism -- 4.3.3 Final Discussion -- 4.4 Thymine -- 4.4.1 Experimental Observations -- 4.4.2 Deactivation Mechanism -- 4.4.3 Final Discussion -- 4.5 Uracil -- 4.5.1 Experimental Observations -- 4.5.2 Deactivation Mechanism -- 4.5.3 Final Discussion -- 5 Conclusions and Outlook -- References -- Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Sou... -- 1 Introduction -- 2 Experimental Methodologies to Measure Photoionization and Photoelectron Spectra of NABs -- 2.1 Earlier Photoelectron (PE) Spectroscopy Experiments -- 2.2 Electron Impact Ionization Measurements on NABs -- 2.3 Synchrotron Radiation (SR) as an Exciting Light Source -- 2.3.1 Vaporization Methods -- 2.3.2 Spectroscopic Methods -- Photoionization Mass Spectrometry (PIMS) -- Electron/Ion Coincidence Spectroscopy and Imaging Techniques -- 3 Theoretical Methods for the Analysis of Photoionization and Photoelectron Spectra -- 4 Key Results -- 4.1 NAB Analogues -- 4.1.1 3-Hydroxyisoquinoline -- 4.1.2 2-Pyridone -- 4.1.3 delta-Valerolactam -- 4.2 NABs Occurring in Biological DNA and RNA -- 4.2.1 Thymine. ; 4.2.2 Uracil -- 4.2.3 Adenine -- 4.2.4 Cytosine -- 4.2.5 Guanine -- 4.3 Complexes of NABs -- 5 Conclusions and Perspectives -- References -- Modified Nucleobases -- 1 Introduction -- 2 Fluorescent Nucleobase Analogues -- 3 Theoretical Approach for Studying Photoinitiated Processes -- 4 Why Natural Nucleobases Do Not Fluoresce -- 5 Pyrimidine Analogues -- 5.1 Adding Substituents to the Natural Pyrimidine Bases -- 5.2 Replacing the Amino or Oxo Substituents -- 5.3 Expanded Cytosine Analogues -- 6 Purine Analogues -- 6.1 Tautomers and/or Adding Substituents to Natural Purine Bases -- 6.2 Amino and Oxo Substituted Purines -- 6.2.1 Amino-Purines: 2-Aminopurine and 2,6-Diaminopurine -- 6.2.2 Oxo-Purines: Hypoxanthine and Xanthine -- 7 Sulfur and Aza Substituted Nucleobases -- 8 Effects of pi Stacking on the Photophysical Properties -- 9 Concluding Remarks -- References -- Photochemistry of Nucleic Acid Bases and Their Thio- and Aza-Analogues in Solution -- 1 Introduction -- 2 Nucleic Acid Bases -- 2.1 Steady-State Photophysics of the Nucleic Acid Monomers -- 2.2 Time-Resolved Photophysical Properties of the Nucleic Acid Monomers -- 2.2.1 Adenine and Guanine Monomers -- 2.2.2 Cytosine, Thymine, and Uracil Monomers -- 2.3 Vibrational Cooling Dynamics in the Ground State -- 2.4 The Role of the N-Glycosidic Group in the Rates of Internal Conversion and Vibrational Cooling -- 2.5 Role of the N-Glycosidic Group in the Population of the Triplet State -- 2.6 Summary -- 3 Thiobases -- 3.1 Steady-State and Time-Resolved Photochemistry of the 4-Thiouracil Derivatives -- 3.1.1 Singlet-State Dynamics -- 3.1.2 Triplet State Dynamics -- 3.1.3 Excited-State Deactivation Mechanism in 4-Thiouracil Derivatives -- 3.2 Steady-State and Time-Resolved Photochemistry of 2-Thio- and 2,4-Dithio-Pyrimidine Derivatives. ; 3.2.1 Excited-State Deactivation Mechanism in 2-Thiouracil Derivatives -- 3.3 Steady-State and Time-Resolved Photochemistry of 6-Thiopurine Derivatives -- 3.3.1 Excited-State Deactivation Mechanism in 6-Thiopurine Derivatives -- 3.4 Summary -- 4 Azabases -- 4.1 Steady-State and Time-Resolved Photochemistry of the Azabases -- 4.2 Excited-State Deactivation Mechanism in the Azabase Derivatives -- 4.3 Summary -- 5 Final Remarks and Future Perspective -- References -- Excited States Behavior of Nucleobases in Solution: Insights from Computational Studies -- 1 Introduction -- 2 Methodology -- 2.1 Dynamical Solvation Effects -- 2.2 Solvation Models -- 2.3 Coupling Electronic Methods to Solvation Model -- 3 The FC Region: Vertical Absorption Energies of Isolated Nucleobases -- 3.1 Uracil and Thymine -- 3.2 Cytosine -- 3.3 Adenine -- 3.4 Guanine -- 4 Excited State Decay Paths and Emission -- 4.1 Uracil and Thymine -- 4.2 Cytosine -- 4.3 Adenine -- 4.4 Guanine -- 5 Concluding Remarks -- References -- Index.
• Sommario/riassunto: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
• Titolo autorizzato: Photoinduced Phenomena in Nucleic Acids I
• ISBN: 3-319-13371-3
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910298624103321
• Lo trovi qui: Univ. Federico II
• Serie: Topics in Current Chemistry, . 0340-1022 ; ; 355