Advertisement

Topics

A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin.

06:00 EDT 17th September 2010 | BioPortfolio

Summary of "A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin."

Proton transfer (PT) and excited-state PT process are proposed to account for the fluorescent sensing mechanism of a cyanide chemosensor, 8-formyl-7-hydroxycoumarin. The time-dependent density functional theory method has been applied to investigate the ground and the first singlet excited electronic states of this chemosensor as well as its nucleophilic addition product with cyanide, with a view to monitoring their geometries and spectrophotometrical properties. The present theoretical study indicates that phenol proton of the chemosensor transfers to the formyl group along the intramolecular hydrogen bond in the first singlet excited state. Correspondingly, the nucleophilic addition product undergoes a PT process in the ground state, and shows a similar structure in the first singlet excited state. This could explain the observed strong fluorescence upon the addition of the cyanide anion in the relevant fluorescent sensing mechanism. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.

Affiliation

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.

Journal Details

This article was published in the following journal.

Name: Journal of computational chemistry
ISSN: 1096-987X
Pages:

Links

DeepDyve research library

PubMed Articles [31770 Associated PubMed Articles listed on BioPortfolio]

Structure and Spectroscopy of C2HNO Isomers.

Formyl cyanide has been detected toward Sgr B2 making this chemical and its potential isomers of astrophysical interest. We calculated the precise energies of the 5 most stable structural isomers of f...

Bioactive Formylated Flavonoids from Eugenia rigida: Isolation, Synthesis, and X-ray Crystallography.

Two new flavonoids, rac-6-formyl-5,7-dihydroxyflavanone (1) and 2',6'-dihydroxy-4'-methoxy-3'-methylchalcone (2), together with five known derivatives, rac-8-formyl-5,7-dihydroxyflavanone (3), 4',6'-d...

Colorimetric and fluorimetric response of salicylaldehyde dithiosemicarbazone towards fluoride, cyanide and copper ions: Spectroscopic and TD-DFT studies.

The sensing mechanism of salicylaldehyde phenyldithiosemicarbazone (SDTSC) chemosensor has been investigated by spectroscopic and TD-DFT methods. The SDTSC shows colourimetric and spectral changes tow...

APPLICATION OF 2-AMINOTHIAZOLINE-4-CARBOXYLIC ACID AS A FORENSIC MARKER OF CYANIDE EXPOSURE.

Cyanides are infamous for their highly poisonous properties. Accidental cyanide poisoning occurs frequently, but occasionally, intentional poisonings also occur. Inhalation of fumes generated by fire ...

Nickel-Catalyzed Aminoxylation of Inert Aliphatic C(sp(3))-H Bonds with Stable Nitroxyl Radicals under Air: One-Pot Route to α-Formyl Acid Derivatives.

Nickel-catalyzed aminoxylation of an unactivated C(sp(3))-H bond with a stable nitroxyl radical has been accomplished for the first time to offer various N-alkoxyamine derivatives, which further enabl...

Clinical Trials [810 Associated Clinical Trials listed on BioPortfolio]

Is it Possible to Treat Cyanide Poisoning With HBO?

People who has been in a fire accident have been shown often to be cyanide poisoned as well as poisoned with carbon monoxide(CO). According to recommendations from the Danish Health Agency...

Study on the Neurovascular Coupling Function in Patients Undergoing Cardiac Surgery

Existing researches show that brain is an organ highly dependent on continuous blood supply. Energy and oxygen required for normal physiological activities in the brain are stably maintain...

Narrowband UVB Phototherapy in the Treatment of Psoriasis Vulgaris

Ultra-violet light B (UVB) therapy has been used by dermatologists to treat psoriasis for decades. Only a few studies have begun to dissect the mechanism of how NB-UVB therapy causes lesio...

Mechanism and Predictor of Side Branch Jailing

Coronary artery bifurcation lesion is still one of the most challenging lesion subsets in the field of non-surgical treatment for a stenotic coronary artery. When one stent is placed in th...

In Vitro Basophil Responsiveness to Allergen Challenge After Gamma-tocopherol Supplementation in Allergic Asthmatics

Purpose: This is a non-masked study with a primary endpoint of in vitro basophil activation by the allergen D. farinae, comparing basophil activation before and after seven days of supple...

Medical and Biotech [MESH] Definitions

Substances found in many plants, containing the 4-hydroxycoumarin radical. They interfere with vitamin K and the blood clotting mechanism, are tightly protein-bound, inhibit mitochondrial and microsomal enzymes, and are used as oral anticoagulants.

Enzymes that catalyze the transfer of hydroxymethyl or formyl groups. EC 2.1.2.

A family of G-protein-coupled receptors that was originally identified by its ability to bind N-formyl peptides such as N-FORMYLMETHIONINE LEUCYL-PHENYLALANINE. Since N-formyl peptides are found in MITOCHONDRIA and BACTERIA, this class of receptors is believed to play a role in mediating cellular responses to cellular damage and bacterial invasion. However, non-formylated peptide ligands have also been found for this receptor class.

Hydrogen cyanide (HCN); A toxic liquid or colorless gas. It is found in the smoke of various tobacco products and released by combustion of nitrogen-containing organic materials.

An enzyme that catalyzes the conversion of aminoimidazole-4-carboxamide ribonucleotide to 5-formyl-aminoimidazole-4-carboxamide ribonucleotide in the purine de novo synthesis pathway. It requires the cofactor N(10)-FORMYLTETRAHYDROFOLATE as the formyl donor.

Quick Search
Advertisement
 


DeepDyve research library

Searches Linking to this Article