Volume II
22 Proton Transfer Reactions in the Excited Electronic
State ..................................................... 463
Vladimir I. Tomin
22 A Introduction ........................................ 463
22.2 ESIPT in 3-Hydroxyflavones and Some Related
Compounds ............................................ 467
22.3 Dynamic Quenching of Fluorescence as a Simple Test
for Study of Photochemical Reaction Character ........ 475
22.4 Use of Dynamic Quenching of Fluorescence for Study
of Reactions from Higher Excited States .............. 483
22.5 ESIPT from the S2 Singlet State in
3-Hydroxyflavone ..................................... 509
22.6 Concluding Remarks ................................... 518
Acknowledgements .......................................... 520
References ................................................ 520
23 Controlling Excited-State H-Atom Transfer Along
Hydrogen-Bonded Wires ..................................... 525
Carine Tanner Manca, Christian Tanner and Samuel
Leutwyler
23.1 Introduction ......................................... 525
23.2 Prototype System ..................................... 527
23.3 What Favours/Prevents ESHAT .......................... 540
23.4 Conclusion ........................................... 551
Acknowledgements .......................................... 551
References ................................................ 552
24 Excited-State Proton Transfer via Hydrogen-Bonded Dimers
and Complexes in Condensed Phase .......................... 555
Cheng-Chih Hsieh, Chang-Ming Jiang and Pi-Tai Chou
24.1 Introduction ......................................... 555
24.2 Biprotonic Transfer Within Doubly H-bonded Homo-
and Heterodimers ..................................... 556
24.3 Proton Transfer Through Host/Guest Types of
Hydrogen-Bonded Complexes ............................ 563
24.4 Solvation Dynamics Coupled into the Proton Transfer
Reaction ............................................. 567
24.5 Conclusions .......................................... 574
References ................................................ 575
25 QM/MM Study of Excited-State Solvation Dynamics of
Biomolecules .............................................. 579
Tetsuya Taketsugu, Daisuke Kina, Akira Nakayama, Takeshi
Noro and Mark S. Gordon
25.1 Introduction ......................................... 579
25.2 Applications ......................................... 580
25.3 Concluding Remarks ................................... 587
Acknowledgements .......................................... 587
References ................................................ 587
26 Excited-State Intramolecular Proton Transfer Processes
on Some Isomeric Naphthalene Derivatives: A Density
Functional Theory Based Computational Study ............... 589
Sankar Prasad De and Ajay Misra
26.1 Introduction ......................................... 589
26.2 Theoretical Calculations ............................. 591
26.3 Results and Discussion ............................... 591
26.4 Conclusions .......................................... 606
Acknowledgements .......................................... 607
References ................................................ 607
27 Conformational Switching Between Acids and Their Anions
by Hydrogen Bonding ....................................... 609
Taka-aki Okamura, Hitoshi Yamamoto and Norikazu Ueyama
27.1 Introduction ......................................... 609
27.2 pKa Shift of Acids by Neighbouring Amide NH .......... 610
27.3 Coordination of Anion Ligand to Metal Ion ............ 615
27.4 Conclusions .......................................... 623
References ................................................ 625
28 Charge Transfer in Excited States: ab initio Molecular
Dynamics Simulations ...................................... 627
Maciej Kolaski, Anupriya Kumar, Han Myoung Lee and
Kwang S. Kim
28.1 Introduction ......................................... 627
28.2 Charge-Transfer-to-Solvent-Driven Dissolution
Dynamics of I-(Н20)2-5 Upon Excitation ................ 628
28.3 Dynamics of Water Photolysis: Excited-State and
Born-Oppenheimer Molecular Dynamics Study ............ 630
28.4 Photodissociation of Hydrated Hydrogen Iodide
Clusters: ab initio Molecular Dynamics Simulations ... 633
28.5 Excited-State Dynamics of Pyrrole-Water Complexes:
ab initio Excited-State Molecular Dynamics
Simulations .......................................... 633
28.6 Conclusions .......................................... 636
References ................................................ 638
29 Competitive ESIPT in o-Hydroxy Carbonyl Compounds:
Perturbation Through Solvent Modulation and Internal
Torsion ................................................... 641
Sivaprasad Mitra
29.1 Excited-State Proton Transfer: An Overview ........... 641
29.2 Excited-State Intramolecular Proton Transfer
(ESIPT) .............................................. 646
29.3 ESIPT in o-Hydroxy Carbonyl Compounds ................ 650
29.4 Concluding Remarks ................................... 657
Acknowledgements .......................................... 658
References ................................................ 658
30 Excited-State Double Hydrogen Bonding Induced by Charge
Transfer in Isomeric Bifunctional Azaaromatic Compounds ... 661
Dolores Reyman and Cristina Díaz-Oliva
30.1 Introduction ......................................... 661
30.2 Pyrrolo-Quinoline Derivatives (PQ, DPC, TPC) ......... 662
30.3 Methylene-Bridged 2-(2'-Pyridyl)indoles and Pyrido
[2,3-a]carbazole (PC) ................................ 673
30.4 Fluorescence Quenching by Electron Transfer in
Pyrroloquinolines and PyIn-n ......................... 678
30.5 Betacarboline Derivatives ............................ 680
30.6 Conclusions .......................................... 705
References ................................................ 705
31 Hydrogen-Bonded Large Molecular Aggregates of Charged
Amphiphiles and Unusual Rheology: Photochemistry and
Photophysics of Hydroxyaromatic Dopants ................... 711
Moazzam Ali and Swapan K. Saha
31.1 Introduction ......................................... 711
31.2 Microstructural Transition of Micelles in the
Presence of Inorganic and Organic Salts .............. 712
31.3 Microstructural Transition of Micelles in the
Presence of Neutral Aromatic Dopants ................. 716
31.4 Photochemistry and Photophysics of Hydroxyaromatic
Compounds ............................................ 730
31.5 Excited-State Proton Transfer (ESPT) of
Hydroxyaromatic Compounds ............................ 735
31.6 ESPT of Hydroxyaromatic Compounds in Organized
Media and Some Unusual Emission Phenomena ............ 737
31.7 Perspectives ......................................... 743
Acknowledgements .......................................... 743
References ................................................ 743
32 Excited-State Intramolecular Proton Transfer in 2-(2'-
Hydroxyphenyl)benzoxazole Derivatives ..................... 747
Yi Pang and Weihua Chen
32.1 Introduction ......................................... 747
32.2 Intramolecular Proton Transfer in 2,5-bis(2'-
hydroxyphenyl)benzoxazole Derivatives ................ 756
32.3 Summary and Future Prospects ......................... 758
References ................................................ 759
33 Ultrafast Dynamics of the Excited States of Hydrogen-
Bonded Complexes and Solvation ............................ 761
Dipak K. Palit
33.1 Introduction ......................................... 761
33.2 Identification and Characterization of Hydrogen-
Bonded Complex ....................................... 762
33.3 Vibrational Dynamics of the C=0 Stretching Mode of
Fluorenone ........................................... 772
33.4 Dynamics of the Excited States of Hydrogen-Bonded
Complex .............................................. 775
33.5 Summary and Conclusion ............................... 790
Acknowledgement ........................................... 792
References ................................................ 792
34 Volume Changes Associated with Solute-Solvent
Reorganization Following Photoinduced Proton Transfer
in Aqueous Solutions of 6-Methoxyquinoline ................ 797
Stefania Abbruzzetti and Cristiano Viappiani
34.1 Introduction ......................................... 797
34.2 Materials and Methods ................................ 798
34.3 Results and Discussion ............................... 799
References ................................................ 802
35 Molecular Recognition and Chemical Sensing of Anions
Utilizing Excited-State Hydrogen-Bonding Interaction ...... 805
Ashutosh S. Singh and Shih-Sheng Sun
35.1 Introduction ......................................... 805
35.2 Recognition and Sensing of Anions by Intramolecular
Hydrogen Bonding in Excited States ................... 806
35.3 Recognition and Sensing of Anions by Intermolecular
Hydrogen Bonding in Excited States ................... 808
35.4 Recognition and Sensing of Anions by Conjugated
Polymers through ESIPT ............................... 810
35.5 Concluding Remarks ................................... 813
References ................................................ 813
36 Theoretical Studies of Green and Red Fluorescent
Proteins .................................................. 815
Hong Zhang, Qiao Sun, Sufan Wang, Seth Olsen and Sean
C. Smith
36.1 Introduction ......................................... 815
36.2 Method of Calculation ................................ 820
36.3 Results and Discussion ............................... 824
36.4 Conclusions and Future Work .......................... 834
Acknowledgements .......................................... 835
References ................................................ 835
37 Changes in Active Site Hydrogen Bonding upon Formation
of the Electronically Excited State of Photoactive
Yellow Protein ............................................ 839
Wouter D. Hoff, Zhouyang Kang, Masato Kumauchi and Aihua
Xie
37.1 Central Importance of Light in Biology ............... 839
37.2 Possible Importance of Excited State Hydrogen
Bonding in Photoreceptors ............................ 840
37.3 Introduction to Photoactive Yellow Protein ........... 840
37.4 Hydrogen Bonding in the Initial State of PYP ......... 841
37.5 Assignment of Vibrational Modes in PYP ............... 843
37.6 Identification of Vibrational Structural Markers ..... 843
37.7 Changes in Hydrogen Bonding During the Initial
Stages of the PYP Photocycle ......................... 844
37.8 Sub-Picosecond Time-Resolved Transient Spectroscopy
of PYP ............................................... 846
37.9 Changes in Active Site Hydrogen Bonding upon the
Formation of the S1 State of PYP ..................... 848
37.10 Excited State Proton Transfer in the Y42F Mutant
of PYP ............................................... 850
Acknowledgements .......................................... 851
References ................................................ 851
38 Excited State Dynamics in the Light-Driven Enzyme
Protochlorophyllide Oxidoreductase (POR) .................. 857
Marie Louise Groot and Derren James Heyes
38.1 Introduction ......................................... 857
38.2 Protochlorophyllide Oxidoreductase (POR) ............. 858
38.3 Catalytic Mechanism of POR ........................... 859
38.4 Ultrafast Catalytic Processes of the Isolated
Pchlide Species ...................................... 860
38.5 Ultrafast Catalytic Processes of the Enzyme-Bound
Pchlide Species ...................................... 861
38.6 Conclusions .......................................... 862
References ................................................ 863
39 Photodissociation of Molecules in Pure and Doped Water
and in Nitrogen Heterocyclic Clusters in the Excited
State ..................................................... 865
Michal Fárník, Petr Slavíček and Udo Buck
39.1 Introduction ......................................... 865
39.2 Experiment ........................................... 866
39.3 Aqueous Photochemistry from the Cluster
Perspective .......................................... 868
39.4 Hydrogen Bonded Clusters of Nitrogen Heterocycles .... 880
39.5 General Conclusions and Outlook ...................... 888
Acknowledgements .......................................... 889
References ................................................ 889
Index ........................................................ 893
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