DFT Studies of Dimethylaminophenyl-Substituted Phthalocyanine and Its Silver Complexes.
B3LYP hybrid functional
electron structure
electron transitions
geometry optimization
solvent effect
spin density
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
18 Mar 2024
18 Mar 2024
Historique:
received:
01
02
2024
revised:
12
03
2024
accepted:
15
03
2024
medline:
28
3
2024
pubmed:
28
3
2024
entrez:
28
3
2024
Statut:
epublish
Résumé
The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we performed quantum chemical calculations of
Identifiants
pubmed: 38542980
pii: molecules29061344
doi: 10.3390/molecules29061344
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Slovak Research and Development Agency
ID : APVV-19-0087
Organisme : Slovak Scientific Grant Agency VEGA
ID : 1/0175/23
Organisme : Ministry of Education, Science, Research and Sport of the Slovak Republic
ID : Excellent research teams
Organisme : European Region Development Funds
ID : ITMS 26230120002