NDLI: Revisiting the optical signatures of BODIPY with <i>ab initio</i> tools

Please wait, while we are loading the content...

Chemical Science Vol -8

Chemical Science Vol -7

Chemical Science Vol -6

Chemical Science Vol -5

Chemical Science Vol -4

Chemical Science Vol - 4 Issue - 12

Chemical Science Vol - 4 Issue - 9

Chemical Science Vol - 4 Issue - 8

Chemical Science Vol - 4 Issue - 7

Chemical Science Vol - 4 Issue - 6

Chemical Science Vol - 4 Issue - 5

Front cover

Inside front cover

Contents list

Engineering and applications of DNA-grafted polymer materials

Intriguing aspects of lanthanide luminescence

Revisiting the optical signatures of BODIPY with ab initio tools

Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C–H/C–H cross-coupling of indoles/pyrroles with heteroarenes

Ultra-sensitive chemosensors for Fe(iii) and explosives based on highly fluorescent oligofluoranthene

A dinuclear cyclometalated gold(iii)–phosphine complex targeting thioredoxin reductase inhibits hepatocellular carcinoma in vivo

Synthesis of spongistatin 2 employing a new route to the EF fragment

Scope and mechanism of asymmetric C(sp³)–H/C(Ar)–X coupling reactions: computational and experimental study

In situ preparation of a multifunctional chiral hybrid organic–inorganic catalyst for asymmetric multicomponent reactions

DNA-based asymmetric organometallic catalysis in water

Supersized contorted aromatics

“Push-no-pull” porphyrins for second harmonic generation imaging

Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors

Palette of lipophilic bioconjugatable bacteriochlorins for construction of biohybrid light-harvesting architectures

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M₂(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

Perfluorinated Taddol phosphoramidite as an L,Z-ligand on Rh(i) and Co(−i): evidence for bidentate coordination via metal–C₆F₅ interaction

Enhanced photocurrent generation by folding-driven H-aggregate formation

Recognition of glycosaminoglycan chemical patterns using an unbiased sensor array

RAFT dispersion polymerization in non-polar solvents: facile production of block copolymer spheres, worms and vesicles in n-alkanes

Selective affinity-based probe for oncogenic kinases suitable for live cell imaging

The role of viscosity on polymer ink transport in dip-pen nanolithography

Chiral β-iodoamines by urea-catalysed iodocyclization of trichloroacetimidates

MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states

Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene

Poly(ethylene oxide)-block-polyphosphester-based paclitaxel conjugates as a platform for ultra-high paclitaxel-loaded multifunctional nanoparticles

CO₂ as a C₁-building block for the catalytic methylation of amines

¹⁹F-MRS/¹H-MRI dual-function probe for detection of β-galactosidase activity

High-intensity near-IR fluorescence in semiconducting polymer dots achieved by cascade FRET strategy

Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide

Pd-catalyzed oxidative C–H/C–H cross-coupling of pyridines with heteroarenes

MegaStokes BODIPY-triazoles as environmentally sensitive turn-on fluorescent dyes

N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents

Kinetics and thermodynamics of nitric oxide binding to transition metal complexes. Relationship to dioxygen binding

Anhydrides as α,β-unsaturated acyl ammonium precursors: isothiourea-promoted catalytic asymmetric annulation processes

Ruthenium-catalyzed ortho-C–H bond alkylation of aromatic amides with α,β-unsaturated ketones via bidentate-chelation assistance

Depleted uranium catalysts for chlorine production

Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts

DNA functionalization of colloidal II–VI semiconductor nanowires for multiplex nanoheterostructures

Ligand-controlled β-selective C(sp³)–H arylation of N-Boc-piperidines

Efficient approach for the design of effective chiral quaternary phosphonium salts in asymmetric conjugate additions

Fast transimination in organic solvents in the absence of proton and metal catalysts. A key to imine metathesis catalyzed by primary amines under mild conditions

Total synthesis of (±)-leuconolam: intramolecular allylic silane addition to a maleimide carbonyl group

Back cover

Chemical Science Vol - 4 Issue - 4

Chemical Science Vol - 4 Issue - 3

Chemical Science Vol - 4 Issue - 2

Chemical Science Vol -3

Chemical Science Vol -2

Chemical Science Vol -1

Revisiting the optical signatures of BODIPY with ab initio tools

Content Provider	Royal Society of Chemistry (RSC)
Author	Jacquemin, Denis Chibani, Siwar Laurent, Adèle D. Guennic, Boris Le Charaf-Eddin, Azzam
Copyright Year	2013
Abstract	BODIPY dyes constitute one of the most efficient class of fluorescent molecules, yet their absorption and emission signatures are hardly predictable with theoretical tools. Here, we use a robust Time-Dependent Density Functional Theory approach that simultaneously accounts for solvent and vibrational effects, in order to simulate the optical properties of a large panel of BODIPY derivatives. In particular, this contribution is focussed on the accurate determination of both the 0–0 energies and vibronic shapes, that allow meaningful comparisons between experimental measurements and theoretical simulations. It turns out that Truhlar's M06-2X functional is well suited for modelling the variations of the 0–0 energies induced by side groups, modifications of the skeleton, stiffening or extension of the π-path. Indeed, while the absolute mean deviation remains quite sizeable, the determination coefficient between experimental and theoretical energies is exceptionally large (R2 = 0.98), highlighting the robustness of the proposed approach. In addition, for most BODIPYs, theory is able to accurately reproduce vibrationally resolved bands. The developed protocol was successfully applied to provide insights for both pH and ion sensors. It also allowed the understanding of the optical behaviours of a series of BODIPY dimers and NIR dyes. This constitutes an unprecedented investigation of several BODIPY dyes both in terms of the number of treated molecules (more than sixty) and of the reliability of the predictions.
Starting Page	1950
Ending Page	1963
Page Count	14
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	4
Issue Number	5
Journal	Chemical Science
DOI	10.1039/c3sc22265a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	BODIPY PH Truhlar Density functional theory Ion Solvent
Content Type	Text
Resource Type	Article
Subject	Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Revisiting the optical signatures of BODIPY with ab initio tools

Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory and ab initio MO study

Optical Properties of Noble Metal Clusters from the Ab Initio Perspective

Semi-empirical and ab initio calculations of the optical properties of semiconductor superlattices

Ab initio theory of cr2o3 surface chemistry in solution (2004).

Optical Properties of Noble Metal Clusters from the Ab Initio Perspective

Molecular orbital ab initio and density functional theoretical study on reaction between PH2 and NO

Ab-initio density functional theory study of a WO 3 NH 3 -sensing mechanism

Ab initio simulations of optical materials

Revisiting the optical signatures of BODIPY with ab initio tools

Similar Documents

Revisiting the optical signatures of BODIPY with ab initio tools

Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory and ab initio MO study

Optical Properties of Noble Metal Clusters from the Ab Initio Perspective

Semi-empirical and ab initio calculations of the optical properties of semiconductor superlattices

Ab initio theory of cr2o3 surface chemistry in solution (2004).

Optical Properties of Noble Metal Clusters from the Ab Initio Perspective

Molecular orbital ab initio and density functional theoretical study on reaction between PH2 and NO

Ab-initio density functional theory study of a WO 3 NH 3 -sensing mechanism

Ab initio simulations of optical materials

Revisiting the optical signatures of BODIPY with ab initio tools