New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigation.
Adsorption energy and sensor application
DFT
HOMO-LUMO energies
Molecular electrostatic potential (MEP)
NCI-RDG
Quinoleinoxy
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
05 2019
05 2019
Historique:
received:
22
11
2018
revised:
11
01
2019
accepted:
14
01
2019
pubmed:
2
2
2019
medline:
9
4
2020
entrez:
2
2
2019
Statut:
ppublish
Résumé
Zinc-phthalocyanines ZnPc derivatives including quinoleinoxy groups have been studied through DFT calculations. The most stable geometries were characterized for the unsubstituted to the tetra substituted ZnPcs. The energy gap decreased from 2.146 eV for ZnPc to 2.050 eV for ZnPcR
Identifiants
pubmed: 30708284
pii: S1093-3263(18)30892-1
doi: 10.1016/j.jmgm.2019.01.008
pii:
doi:
Substances chimiques
Indoles
0
Isoindoles
0
Organometallic Compounds
0
Zinc Compounds
0
Zn(II)-phthalocyanine
14320-04-8
Nitrogen Dioxide
S7G510RUBH
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
174-182Informations de copyright
Copyright © 2019 Elsevier Inc. All rights reserved.