Molecular and NLO Properties of Red Fluorescent Coumarins - DFT Computations Using Long-Range Separated and Conventional Functionals.
DFT
GHs and RSHs
Nonlinear optical properties
Red fluorescent coumarins
Journal
Journal of fluorescence
ISSN: 1573-4994
Titre abrégé: J Fluoresc
Pays: Netherlands
ID NLM: 9201341
Informations de publication
Date de publication:
Jan 2019
Jan 2019
Historique:
received:
18
09
2018
accepted:
10
12
2018
pubmed:
17
12
2018
medline:
17
12
2018
entrez:
17
12
2018
Statut:
ppublish
Résumé
Comparative study of nonlinear optical properties of red fluorescent coumarins was carried out with density functional theory based ab initio method using the popular global hybrid (GH) and range separated hybrid (RSH) functionals and correlated with the spectroscopic values. The GHs - M06 L, PBE1PBE, M06, BHHLYP, M062X and M06HF and RSHs - HISSbPBE, wB97, wB97X, HSEH1PBE, CAM-B3LYP and wB97XD in combination with the double zeta basis function 6-311 + G(d,p) were used. The computed polarizability (α
Identifiants
pubmed: 30554293
doi: 10.1007/s10895-018-2333-1
pii: 10.1007/s10895-018-2333-1
doi:
Types de publication
Journal Article
Langues
eng
Pagination
241-253Subventions
Organisme : University Grants Commission
ID : Faculty Improvement Program
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