Bedoukian   RussellIPM   RussellIPM   Piezoelectric Micro-Sprayer


Home
Animal Taxa
Plant Taxa
Semiochemicals
Floral Compounds
Semiochemical Detail
Semiochemicals & Taxa
Synthesis
Control
Invasive spp.
References

Abstract

Guide

Alphascents
Pherobio
InsectScience
E-Econex
Counterpart-Semiochemicals
Print
Email to a Friend
Kindly Donate for The Pherobase

« Previous AbstractTreatment of benzene and n-hexane mixtures in trickle-bed air biofilters    Next Abstract"Revisiting the Male-Produced Aggregation Pheromone of the Lesser Mealworm, Alphitobius diaperinus (Coleoptera, Tenebrionidae): Identification of a Six-Component Pheromone from a Brazilian Population" »

Turk J Chem


Title:"Theoretical investigation of the interaction between the metal phthalocyanine [MPc]a(M = Sc, Ti, and V; a = -1, 0, and +1) complexes and formaldehyde"
Author(s):Hassani N;
Address:"Department of Chemistry, College of Sciences, Shiraz University, Shiraz Iran"
Journal Title:Turk J Chem
Year:2021
Volume:20210217
Issue:1
Page Number:119 - 131
DOI: 10.3906/kim-2006-12
ISSN/ISBN:1300-0527 (Print) 1303-6130 (Electronic) 1300-0527 (Linking)
Abstract:"Formaldehyde (FA, CH(2)O) is one of the toxic volatile organic compounds that cause harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine (MPc) molecules was studied by employing density functional theory calculations. A variety of [MPc](a) (M = Sc, Ti, and V; a = -1, 0, and +1) complexes were studied, and the electronic properties, interaction energies, and charge transfer properties of all of the studied molecules were systematically discussed. Among the studied complexes, the Sc and Ti phthalocyanines were more reactive toward the adsorption of FA gas. Moreover, it was revealed that the interaction of the [ScPc](+1) and [TiPc](0) complexes with the CH(2)O molecule was stronger, in which the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap of 46% and 36% decreased after FA adsorption. The results indicated that the MPc-based materials may be a promising candidate for the detection of FA gas"
Keywords:Dft HOMO-LUMO energy gap Metal phthalocyanine electronic properties formaldehyde gas detection;
Notes:"PubMed-not-MEDLINEHassani, Nasim eng Turkey 2021/03/09 Turk J Chem. 2021 Feb 17; 45(1):119-131. doi: 10.3906/kim-2006-12. eCollection 2021"

 
Back to top
 
Citation: El-Sayed AM 2024. The Pherobase: Database of Pheromones and Semiochemicals. <http://www.pherobase.com>.
© 2003-2024 The Pherobase - Extensive Database of Pheromones and Semiochemicals. Ashraf M. El-Sayed.
Page created on 22-11-2024