Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study.

No abstract is available for this paper.

• Publication year

  2005

• Venue

  Journal of the American Chemical Society

• Publication date

  2005-09-23

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1021/JA054368DPMID 16218583
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+.

  2005cited by this paper
• Photophysical properties of ruthenium(II) polyazaaromatic compounds: a theoretical insight.

  2004cited by this paper
• A combined computational and experimental study of polynuclear Ru-TPPZ complexes: insight into the electronic and optical properties of coordination polymers.

  2004cited by this paper
• Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.

  2004cited by this paper
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems.

  2003cited by this paper
• Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory.

  2003cited by this paper
• Interaction of [Ru(dmp)2(dppz)]2+ and [Ru(dmb)2(dppz)]2+ with DNA: effects of the ancillary ligands on the DNA-binding behaviors.

  2001cited by this paper
• Characterization of dipyridophenazine complexes of ruthenium(II): the light switch effect as a function of nucleic acid sequence and conformation.

  1992cited by this paper
• Unified approach for molecular dynamics and density-functional theory.

  1985cited by this paper

• DFT/TDDFT investigation on the electronic structures and photophysical properties of two series of heteroleptic iridium(III) complexes with different substituted main ligands and acidic pyrazolyl-pyridine ancillary ligand

  2023cites this paper
• Ultrasensitive PCR-Free detection of whole virus genome by electrochemiluminescence

  2022cites this paper
• The effect of benzene ring substituent at different position of main ligand on electronic structure and photophysical properties of a series of iridium(III) complexes

  2021cites this paper
• Theoretical insight on electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole with different electron-donating or electron-accepting groups

  2021cites this paper
• Recognition, mechanistic investigation and applications for the detection of biorelevant Cu2+/Fe2+/Fe3+ ions by ruthenium(II)-polypyridyl based fluorescent sensors.

  2021cites this paper
• Anticancer activity, topoisomerase I inhibition, DNA ‘light switch’ behavior and molecular docking of two ruthenium complexes containing phenazine ring

  2020cites this paper
• Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

  2020cites this paper
• The photophysical properties of three [M(phen)2dppz]2+ (M=Ru and Zn) derivatives for two-photon photodynamic therapy: Insights from theoretical investigations

  2020cites this paper
• Prototypical cis-ruthenium(II) complexes present differential fluorescent staining in walled-cell models (yeasts)

  2019cites this paper
• Investigating color additive molecules for pharmaceutical and cosmetic applications: A comparison of theoretical and experimental UV-visible absorbance spectra in tunable solvents

  2019cites this paper
• Loughborough University Institutional Repository Quantitative wave function analysis for excited states of transition metal complexes

  2019cites this paper
• Recent Developments in the Interactions of Classic Intercalated Ruthenium Compounds: [Ru(bpy)2dppz]2+ and [Ru(phen)2dppz]2+ with a DNA Molecule

  2019cites this paper
• DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic

  2018cites this paper
• Theoretical insight into a series of cyclometalated platinum(II) complexes with the substituted 2-phenylimidazole ligand

  2017cites this paper
• Function of CN group in organic sensitizers: The first principle study.

  2017cites this paper
• Quantitative wave function analysis for excited states of transition metal complexes

  2017cites this paper
• Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics.

  2017cites this paper
• Improvement in charge transfer dynamic of the porphyrin-based solar cells in water: A theoretical study

  2017cites this paper
• Ruthenium(ii) complexes with dppz: from molecular photoswitch to biological applications.

  2016cites this paper
• Anti-tumor activity and mechanism of apoptosis of A549 induced by ruthenium complex

  2016cites this paper
• Theoretical investigation on the electronic structures and phosphorescent properties of a series of cyclometalated platinum(II) complexes with different substituted N-heterocyclic carbene ligands

  2016cites this paper
• Theoretical investigation on the electronic structures and photophysical properties of a series of iridium(III) complexes based on amidate ancillary ligand

  2016cites this paper
• Interaction of osmium(ii) redox probes with DNA: insights from theory.

  2016cites this paper
• The Interaction of Metal Complexes with G-quadruplex DNA

  2016cites this paper
• Photochemistry and photophysics of transition metal complexes: Quantum chemistry

  2015cites this paper
• Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands

  2015cites this paper
• Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with the different positional N-substitution in the pyridyl moiety

  2015cites this paper
• Binding modes and interaction mechanism between different base pairs and methylene blue trihydrate: a quantum mechanics study.

  2015cites this paper
• Theoretical investigation on the electronic structures and photophysical properties of a series of iridium(III) complexes with different main ligands

  2015cites this paper
• DFT/TDDFT investigation on the electronic structures and photophysical properties of a series of substituted N-heterocyclic carbene (NHC) platinum(II) complexes

  2015cites this paper
• Theoretical Investigation on the Electronic Structures and Optoelectronic Properties of a Series of Platinum(II) Complexes with Different Substituent Groups

  2015cites this paper
• Luminescence quenching behavior of [Ru(bpy)2(dppz)]2+-DNA/CdS/ITO electrode controlled synchronically by copper(II) ion and external electric field

  2014cites this paper
• Iodinated Al(III)-based phthalocyanines are promising sensitizers for dye-sensitized solar cells; a theoretical comparison between Zn(II), Mg(II), and Al(III)-based phthalocyanine sensitizers.

  2014cites this paper
• Structural and optical properties of new cyclometalated Ru(II) derived compounds

  2014cites this paper
• Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with N^C^N-coordinating terdentate ligands

  2014cites this paper
• Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties

  2014cites this paper
• Theoretical study on the electronic structures and phosphorescent properties of five bis-cyclometalated iridium(III) complexes with 2-phenylpyridinato ancillary ligand

  2014cites this paper
• Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand

  2014cites this paper
• Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

  2014cites this paper
• Theoretical Studies on the Electronic Structures and Phosphorescence Properties of Three Heteroleptic Cyclometalated Iridium(III) Complexes

  2014cites this paper
• Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.

  2014cites this paper
• Atomistic‐Level Portrayal of Drug–DNA Interplay: A History of Courtships and Meetings Revealed by Molecular Simulations

  2014cites this paper
• UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+

  2014cites this paper
• [Ru(bpy)2dppz-idzo]2+: a colorimetric molecular "light switch" and powerful stabilizer for G-quadruplex DNA.

  2013cites this paper
• Metal complex-DNA binding: Insights from molecular dynamics and DFT/MM calculations.

  2013cites this paper
• A new fluorescence "switch on" assay for heparin detection by using a functional ruthenium polypyridyl complex.

  2013cites this paper
• StructureActivity Relationship of Polypyridyl Ruthenium(II) Complexes as DNA Intercalators, DNA Photocleavage Reagents, and DNA Topoisomerase and RNA Polymerase Inhibitors

  2013cites this paper
• Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane.

  2013cites this paper
• Intercalative interaction of asymmetric copper(II) complex with DNA: experimental, molecular docking, molecular dynamics and TDDFT studies.

  2013cites this paper
• The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells

  2013cites this paper
• Noncovalent DNA binding of metal complexes

  2013cites this paper
• A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein

  2013cites this paper
• DFT/TD-DFT analysis of structural, electrochemical and optical data from mononuclear osmium and heterobinuclear osmium–ruthenium alkynyl complexes

  2013cites this paper
• DNA-binding of nickel(II), copper(II) and zinc(II) complexes: structure-affinity relationships

  2013cites this paper
• Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands

  2013cites this paper
• Theoretical study on electronic structures and phosphorescence properties of four tris-cyclometalated iridium(III) complexes

  2013cites this paper
• The Theory Investigation of the Effect of Substitutions of –CF3 on the Properties of Ru Complex with Phenanthroline

  2012cites this paper
• Preparation of a DNA-bound [Ru(bpy)₂(mbpibH2)]²+ film and its two-mode luminescence tuning by copper(II) ions and EDTA.

  2012cites this paper
• Photoluminescence quenching/recovery kinetics of [Ru(bpy)2(tatp)]2+ and [Ru(bpy)2(dmtatp)]2+ intercalated within DNA by copper(II) ions and EDTA.

  2012cites this paper
• Theoretical studies on the related properties of Co(III) polypyridyl complexes interacting with DNA.

  2012cites this paper
• Time-dependent density functional theory investigate the effect of arylacetylide chain length of cyclometalated Pt(II) complexes

  2012cites this paper
• Theoretical study on phosphorescence efficiency and color tuning from orange to blue‐green of Ir(III) complexes based on substituted 2‐phenylimidazo[1,2‐a]pyridine ligand

  2011cites this paper
• DFT and Time-dependant DFT Investigation of eLectronic Structure, Phosphorescence and Electroluminescence Properties of Iridium (III) Quinoxaline Complexes

  2011cites this paper
• Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2′-bipyridyl (R = Me, COOMe, P(O)(OEt)2) (C^N^N) platinum(II)R′(R′ = Cl or CCPh) complexes

  2011cites this paper
• Influence of the protonation, deprotonation and transition metal ions on the fluorescence of 8-hydroxyquinoline: a computational study

  2011cites this paper
• DFT/TDDFT theoretical studies on electronic structures and spectral properties of rhenium(I) phenanthrolineimidazo complexes

  2011cites this paper
• DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Carbazole‐based Blue Light‐emitting Dendrimers

  2011cites this paper
• Environmental Effects on the Photophysics of Transition Metal Complexes with Dipyrido[2,3- a :3',2'- c ]phenazine (dppz) and Related Ligands

  2011cites this paper
• A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO

  2011cites this paper
• pH‐Sensitive Bis(2,2′:6′,2"‐terpyridine)ruthenium(II) Complexes – A DFT/TDDFT Investigation of Their Spectroscopic Properties

  2011cites this paper
• Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells

  2011cites this paper
• The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State.

  2011cites this paper
• Substituent and solvent effects on electronic structure and spectral property of ReCl(CO)3(N∧N) (N∧N = glyoxime): DFT and TDDFT theoretical studies.

  2010cites this paper
• A theoretical study of Ru(II) polypyridyl DNA intercalators structure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine-cytosine base pairs.

  2010cites this paper
• Towards new efficient dye-sensitised solar cells

  2010cites this paper
• Spectroscopic and Computational Study of Ligand Photodissociation from [Ru(dipyrido[3,2‐a:2′,3′‐c]phenazine)(4‐aminopyridine)4]2+

  2010cites this paper
• A theoretical study on the substituent effect of DNA-photocleavage by [Ru(phen) 2(6-R-dppz)] 2+ (R =

  2010cites this paper
• The switch that wouldn't switch--unexpected luminescence from a ruthenium(II)-dppz-complex in water.

  2010cites this paper
• Theoretical studies on the spectral and DNA-photocleavage properties of Co(III) and Ru(II) polypyridyl complexes

  2010cites this paper
• Different electronic structures and spectroscopic properties of cationic [M(ppy)2(N--N)]+ (M = Rh, Ir; N--N = Hcmbpy, H2dcbpy), a DFT study.

  2009cites this paper
• Luminescence properties of a di-ruthenium(II) complex with an intramolecular hydrogen bond modulated by DNA and copper(II) ion

  2009cites this paper
• The Reasons for Ligand‐Dependent Quantum Yields and Absorption Spectrum of Four Polypyridylruthenium(II) Complexes with a Tetrazolate‐Based Ligand: TDDFT Study

  2009cites this paper
• Effect of ancillary ligands on the photophysical properties of Ru(II) complexes bearing a highly conjugated diimine ligand: A density functional theory study

  2009cites this paper
• Spectroscopic properties of cyclometallated iridium complexes by TDDFT

  2009cites this paper
• Injection, transport, absorption and phosphorescence properties of a series of blue-emitting Ir(III) emitters in OLEDs: a DFT and time-dependent DFT study.

  2009cites this paper
• Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3py]PF6.

  2009cites this paper
• Theoretical Investigations of the Effects of J-Aggregation on the Linear and Nonlinear Optical Properties of E-4-(4-Dimethylaminostyryl)-1-methylpyridinium (DAMS + )

  2008cites this paper
• Ru(II) complexes and light: molecular tools for biomolecules

  2008cites this paper
• A synthetic, structural, spectroscopic and DFT study of Re(I), Cu(I), Ru(II) and Ir(III) complexes containing functionalised dipyrido[3,2-a:2',3'-c]phenazine (dppz).

  2008cites this paper
• Effect of ancillary ligands on the electronic structures, DNA-binding and spectral properties of [Co(L)2(pip)]3+ (L = phen, bpy, en, tap)

  2008cites this paper
• Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT–TDDFT study

  2008cites this paper
• Determination of absolute configuration of chiral hemicage metal complexes using time-dependent density functional theory.

  2008cites this paper
• Dual optical and electrochemical saccharide detection based on a dipyrido[3,2-a:2′3′-c]phenazine (DPPZ) ligand

  2008cites this paper
• Theoretical Studies on [Ru(bpy)2(NN)]2+ [NN = Hydrazone and Azine]: Ground‐ and Excited‐State Geometries, Electronic Structures, Absorptions, and Phosphorescence Mechanisms

  2008cites this paper
• Mechanism of Ir(ppy)2(N--N)+ (N--N = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: density functional theory and time-dependent density functional theory studies.

  2008cites this paper
• Controlling phosphorescence color and quantum yields in cationic iridium complexes: a combined experimental and theoretical study.

  2007cites this paper
• A DFT/TDDFT study on the structures, trend in DNA-binding and spectral properties of molecular “light switch” complexes [Ru(phen)2(L)]2+(L = dppz, taptp, phehat)

  2007cites this paper
• Chirality as a tool in nucleic acid recognition: principles and relevance in biotechnology and in medicinal chemistry.

  2007cites this paper
• Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques

  2007cites this paper
• Theoretical studies on the excited states, DNA photocleavage, and spectral properties of complex [Ru(phen)(2)(6-OH-dppz)](2+).

  2007cites this paper