Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

Literature Information

Publication Date 2016-08-16
DOI 10.1039/C6CP04056J
Impact Factor 3.676
Authors

Liam Wilbraham, François-Xavier Coudert, Ilaria Ciofini


View Original

Abstract

Design of optical properties within metal–organic frameworks (MOFs) is a subject of ever increasing attention in recent years with theoretical approaches poised to play a key role alongside experiment in both the understanding of fundamental mechanisms and the further development of high performance materials. We have developed and applied a simple and computationally affordable protocol rooted in density functional theory (DFT) and its time dependent counterpart (TD-DFT) to two isostructural MOFs based on a 4,4′-bis((3,5-dimethyl-1H-pyrazol-4-yl)methyl)-biphenyl (H2DMPMB) linker. These systems show a remarkable dependence of photoluminescence properties on the interchange of zinc and cadmium cations as building units. Our investigation was able to successfully rationalize the subtle change in the photoluminescence mechanism experimentally observed responsible for the large (0.88 eV) red shift (from 335 nm to 441 nm) observed when going from the cadmium to the zinc based structure. More generally, this computational protocol seems well adapted for the characterization and rationalization of the absorption and emission behaviour of such complex extended materials.

Related Literature

Contents list

Front/Back Matter

DOI: 10.1039/C7PY90051A

Trithiocarbonates as intrinsic photoredox catalysts and RAFT agents for oxygen tolerant controlled radical polymerization

Q. Fu, K. Xie, T. G. McKenzie, G. G. Qiao

2017-01-26 Paper

DOI: 10.1039/C6PY01994C

Synthetic modulation of micro- and mesopores in polycyanurate networks for adsorptions of gases and organic hydrocarbons

Changjiang Shen, Jun Yan, Gaoyang Deng, Biao Zhang, Zhonggang Wang

2017-01-11 Paper

DOI: 10.1039/C6PY02050J

Front cover

Cover

DOI: 10.1039/C7PY90030A

Front cover

Cover

DOI: 10.1039/C6PY90157C

Synthesis of triphenylphosphine-based microporous organic nanotube framework supported Pd catalysts with excellent catalytic activity

Yang Xu, Tianqi Wang, Zidong He, Aiqing Zhong, Wei Yu, Buyin Shi, Kun Huang

2016-11-14 Paper

DOI: 10.1039/C6PY01706A

Front cover

Cover

DOI: 10.1039/C6PY90028C

Synthesis and crosslinking study of isomeric poly(thioether ether imide)s containing pendant nitrile and terminal phthalonitrile groups

Nafeesa Mushtaq, Guofei Chen, Lala Rukh Sidra, Yang Liu, Xingzhong Fang

2016-11-11 Paper

DOI: 10.1039/C6PY01705C

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.