Chromone–methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions
Literature Information
Pol Boden, Patrick H. Strebert, Marcel Meta, Christoph Riehn, Markus Gerhards
Chromone offers two energetically almost equivalent docking sites for alcohol molecules, in which the hydroxyl group is hydrogen bonded to one of the free electron pairs of the carbonyl O atom. Here, the delicate balance between these two competing arrangements is studied by combining IR/R2PI and UV/IR/UV spectroscopy in a molecular beam supported by quantum-chemical calculations. Most interestingly, chromone undergoes an efficient intersystem crossing into the triplet manifold upon electronic excitation, so that the studies on aromatic molecule-solvent complexes are for the first time extended to such a cluster in a triplet state. As the lowest triplet state (T1) is of ground state character, powerful energy decomposition approaches such as symmetry-adapted perturbation theory (SAPT) and local energy decomposition using the domain-based local pair natural orbital coupled–cluster method (DLPNO-CCSD(T)/LED) are applied. From the theoretical analysis we infer for the T1 state a loss of planarity (puckering) of the 4-pyrone ring of the chromone unit, which considerably affects the interplay between different types of non-covalent interactions at the two possible binding sites.
Related Literature
Exploring the limits of encapsulation within hexameric pyrogallol[4]arene nano-capsules‡
Tamas Szabo, Ali Siavosh-Haghighi, Carol A. Deakyne, John E. Adams, Jerry L. Atwood
DOI: 10.1039/B819276F
A double cubane structure in organoplatinum(iv) chemistry
Muhieddine S. Safa, Michael C. Jennings, Richard J. Puddephatt
DOI: 10.1039/B822683K
Morphology effect on antibacterial activity of cuprous oxide
Huan Pang, Feng Gao, Qingyi Lu
DOI: 10.1039/B816670F
Switching the photo-induced energy and electron-transfer processes in BODIPY–phthalocyanine conjugates
Jian-Yong Liu, Eugeny A. Ermilov, Beate Röder, Dennis K. P. Ng
DOI: 10.1039/B821630D
The generation and trapping of enantiopure bromonium ions
D. Christopher Braddock, Stephen A. Hermitage, Lilian Kwok, Rebecca Pouwer, Joanna M. Redmond, Andrew J. P. White
DOI: 10.1039/B816914D
Degradable dendrimers divergently synthesized via click chemistry
Richie E. Kohman, Steven C. Zimmerman
DOI: 10.1039/B818183G
α-Zirconium phosphonates: versatile supports for N-heterocyclic carbenes
Simona Chessa, Nigel J. Clayden, Manfred Bochmann, Joseph A. Wright
DOI: 10.1039/B821301A
Structural and electronic response upon hole doping of rare-earth iron oxyarsenides Nd1−xSrxFeAsO (0 < x≤ 0.2)
Karolina Kasperkiewicz, Jan-Willem G. Bos, Andrew N. Fitch, Kosmas Prassides, Serena Margadonna
DOI: 10.1039/B815830D
Enantiopure imidazolinium-dithiocarboxylates as highly selective novel organocatalysts
Oksana Sereda, Amélie Blanrue, René Wilhelm
DOI: 10.1039/B817991C
Amphiphilic block copolymers based on cyclodextrinhost–guest complexes via RAFT-polymerization in aqueous solution
Heike S. Köllisch, Christopher Barner-Kowollik, Helmut Ritter
DOI: 10.1039/B818897A
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
Physical Chemistry Chemical Physics

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.










![1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure 1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure](https://static.chemtradehub.com/structs/121/1218790-44-3-baef.webp)
![2,5-Dichloro-1H-pyrrolo[3,2-b]pyridine structure 2,5-Dichloro-1H-pyrrolo[3,2-b]pyridine structure](https://static.chemtradehub.com/structs/100/1000342-87-9-f632.webp)


