Optical signatures of borico dyes: a TD-DFT analysis

被引：10

作者：

Charaf-Eddin, Azzam ^{[1
]}

Le Guennic, Boris ^{[2
]}

Jacquemin, Denis ^{[1
,3
]}

机构：

[1] Univ Nantes, CNRS, UMR 6230, Lab CEISAM, F-44322 Nantes 3, France

[2] Univ Rennes 1, CNRS, UMR 6226, Inst Sci Chim Rennes, F-35042 Rennes, France

[3] Inst Univ France, F-75005 Paris 05, France

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2014年 / 133卷 / 03期

基金：

欧洲研究理事会;

关键词：

BORICO; Dyes; Vibronic effects; Time-dependent density functional theory; EXCITED-STATE PROPERTIES; BODIPY DYES; 0-0; TRANSITIONS; FLUORESCENT; ABSORPTION; FUNCTIONALS; DERIVATIVES; BENCHMARKS; MOLECULES; INSIGHTS;

D O I：

10.1007/s00214-014-1456-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using time-dependent density functional theory, we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath et al. (Chem Commun 49:4908, 2013) . We determine both their vertical and 0-0 energies, reproduce and analyze their characteristic experimental band shape, investigate the nature of the excited-states in large dyads containing two different fluoroborate complexes and design red-shifted compounds. We also consider an additional panel of fused coumarin-BODIPY emitters.

引用

页码：1 / 9

页数：9

共 50 条

[31] Electronic structure of merocyanine dyes derived from 3H-indole and malononitrile in the ground and excited states: DFT/TD-DFT analysis
Kulinich, Andrii V.
Ishchenko, Alexander A.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1154 : 50 - 56
[32] Nitrodibenzoyl Methanates of Boron Difluoride: Luminescence and TD-DFT Modeling
Fedorenko, E. V.
Mirochnik, A. G.
Beloliptsev, A. Yu.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 97 (10) : 2321 - 2330
[33] Prediction of the color of dyes by using time-dependent density functional theory (TD-DFT)
Kawauchi, S.
Antonov, L.
Okuno, Y.
BULGARIAN CHEMICAL COMMUNICATIONS, 2014, 46 : 228 - 237
[34] Exploration of Pull-Push Effect for Novel Photovoltaic Dyes with A-π-D Design: A DFT/TD-DFT Investigation
Hassan, Abrar U.
Sumrra, Sajjad H.
JOURNAL OF FLUORESCENCE, 2022, 32 (06) : 1999 - 2014
[35] Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
Sakr, Mahmoud A. S.
Sherbiny, Farag F.
El-Etrawy, Abd-Allah Sh
JOURNAL OF FLUORESCENCE, 2022, 32 (05) : 1857 - 1871
[36] Novel 2H-pyran-3-carbonitrile dyes - Synthesis, solvatochromism study, and DFT, TD-DFT computations
Tayade, Rajratna P.
Sekar, Nagaiyan
JOURNAL OF LUMINESCENCE, 2016, 176 : 298 - 308
[37] Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD-DFT Study
Khireddine, Ahlem
Boukelkoul, Mebarek
Atalay, Yusuf
Tamer, Omer
Avci, Davut
Merzoud, Lynda
Chermette, Henry
CHEMISTRYSELECT, 2022, 7 (14):
[38] A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells
Le Bahers, Tangui
Pauporte, Thierry
Scalmani, Giovanni
Adamo, Carlo
Ciofini, Ilaria
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (47) : 11276 - 11284
[39] A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
Kurban, Mustafa
Sertbakan, Tevfik Raci
Gunduz, Bayram
JOURNAL OF MOLECULAR MODELING, 2020, 26 (06)
[40] Computational Molecular Electronic Spectroscopy with TD-DFT
Jacquemin, Denis
Adamo, Carlo
DENSITY-FUNCTIONAL METHODS FOR EXCITED STATES, 2016, 368 : 347 - 375

← 1 2 3 4 5 →