Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy
Literature Information
Jonathan Laurent, John Bozek, Marc Briant, Pierre Çarçabal, Denis Cubaynes, Aleksandar Milosavljević, Ralph Püttner, Niloufar Shafizadeh, Marc Simon, Benoît Soep, Gildas Goldsztejn
We studied the iron(II) phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more than 50 years after the first published study. Here, we show that to determine its electronic ground state, one needs a large corpus of data sets and a consistent theoretical methodology to simulate them. By simulating valence and core–shell electron spectra, we determined that the ground state is a 3Eg and that the ligand-to-metal charge transfer has a large influence on the spectra.
Related Literature
Pd-Catalyzed directed CH-(hetero)arylation of cyclic α-amino acids: effects of substituents and the ring size
DOI: 10.1039/C9OB00393B
Hydroximoyl fluorides as the precursors of nitrile oxides: synthesis, stability and [3 + 2]-cycloaddition with alkynes
Feng-Teng Gao, Zheng Fang, Rui-Rui Su, Pei-Xin Rui
DOI: 10.1039/C8OB02721H
An efficient light on–off one-pot method for the synthesis of 3-styryl coumarins from aryl alkynoates
Hongjun Kong, Qingrui Li, Yunnian Yin, Mengmeng Huang, Jung Keun Kim, Yu Zhu, Yabo Li, Yangjie Wu
DOI: 10.1039/C9OB00421A
Photochemical C–H bond coupling for (hetero)aryl C(sp2)–C(sp3) bond construction
Wujiong Xia
DOI: 10.1039/C9OB00244H
Thiolation of NHC-boranes: influence of the substitution at boron
Anne-Laure Vallet, Emmanuel Lacôte
DOI: 10.1039/C9OB00578A
Exploiting the vicinal disubstituent effect on the diastereoselective synthesis of γ and δ lactones
Elisabetta Brenna, Francesco Dalla Santa, Francesco G. Gatti, Giuseppe Gatti, Davide Tessaro
DOI: 10.1039/C8OB02715C
Non-directed copper-catalyzed regioselective C–H sulfonylation of phenothiazines
Caiyan Liu, Yongli Shen, Kedong Yuan
DOI: 10.1039/C9OB00705A
Enantiomeric NMR discrimination of carboxylic acids using actinomycin D as a chiral solvating agent
Liwen Bai, Pian Chen, Jiangxia Xiang, Jiarui Sun, Xinxiang Lei
DOI: 10.1039/C8OB03012J
Direct halosulfenylation of benzo[b]furans: a metal-free synthesis of 3-halo-2-thiobenzo[b]furans
Qianqian Zhen, Yinlin Shao, Tianxing Cheng, Jiuxi Chen
DOI: 10.1039/C8OB02680G
You might also like
What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?
3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...
Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?
Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...
What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?
Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...
How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?
2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...
How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?
This compound should be stored in a cool, dry place away from direct sunlight an...
What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?
L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...
Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?
6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...
What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?
1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...
What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?
4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...
How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?
Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...
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.













![O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure](https://static.chemtradehub.com/structs/198/198561-81-8-a56e.webp)
![(3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure (3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/500/500789-04-8-20dd.webp)