Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes
Literature Information
E. Bohl, B. Mignolet, J. O. Johansson, F. Remacle
TD-DFT calculations of low-lying, Rydberg states of a series of polycyclic hydrocarbons and cyclic alkanes are presented. Systematic variations in binding energies and photoelectron angular distributions for the first members of the s, p and d Rydberg series are predicted for increasing molecular complexity. Calculated binding energies are found to be in very good agreement with literature values where they exist for comparison. Experimental angle-resolved photoelectron spectroscopy results are presented for coronene, again showing very good agreement with theoretical predictions of binding energies and also for photoelectron angular distributions. The Dyson orbitals for the small “hollow” carbon structures, cubane, adamantane and dodecahedrane, are shown to have close similarities to atomic s, p and d orbitals, similar to the superatom molecular orbitals (SAMOs) reported for fullerenes, indicating that these low-lying, diffuse states are not restricted to π-conjugated molecules.
Related Literature
A fully extended tetrapeptide consisting of natural amino acids
Henrik Birkedal, Dieter Schwarzenbach
DOI: 10.1039/B208306J
Modification of boron-doped diamond electrodes with gold–palladium nanoparticles for an oxygen sensor
Tribidasari A. Ivandini, Muhammad S. P. Luhur, Munawar Khalil, Yasuaki Einaga
DOI: 10.1039/D0AN02414G
Comprehensive study combining surface science and real catalyst for NO direct decomposition
Masaaki Haneda, Yoshiaki Kintaichi, Isao Nakamura, Tadahiro Fujitani, Hideaki Hamada
DOI: 10.1039/B207619E
Synthesis of crystalline boron nanowires by laser ablation
Yingjiu Zhang, Hiroki Ago, Motoo Yumura, Toshiki Komatsu, Satoshi Ohshima, Kunio Uchida
DOI: 10.1039/B207449D
Covalent-coordination tandem functionalization of a metal–organic framework (UiO-66) as a hybrid probe for luminescence detection of trans,trans-muconic acid as a biomarker of benzene and Fe3+
Jie Min, Xiang-Long Qu
DOI: 10.1039/D0AN02467H
Catalysis-induced performance enhancement of an electrochemical microcystin-LR aptasensor based on cobalt-based oxide on a B, N co-doped graphene hydrogel
Ruishuang Yuan, Zuorui Wen, Fuheng You, Ding Jiang, Kun Wang
DOI: 10.1039/D1AN00236H
Supramolecular fixation of NO2 with calix[4]arenes
Grigory V. Zyryanov, Yanlong Kang, Stephen P. Stampp, Dmitry M. Rudkevich
DOI: 10.1039/B207901A
Combinatorial parallel synthesis and automated screening of a novel class of liquid crystalline materials
Oliver Deeg, Peer Kirsch, Detlef Pauluth, Peter Bäuerle
DOI: 10.1039/B207630F
MCR-ALS with sample insertion constraint to enhance the sensitivity of surface-enhanced Raman scattering detection
Thanyada Sukmanee, Sanong Ekgasit, Yasutaka Kitahama, Yukihiro Ozaki
DOI: 10.1039/D1AN00069A
Thiol–ene micropillar array electrospray ionization platform for zeptomole level bioanalysis
K. Lipponen, S. Tähkä, T. Sikanen, V. Jokinen, A. Tatikonda, S. Franssila, R. Kostiainen
DOI: 10.1039/C7AN00544J
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
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.










![trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure](https://static.chemtradehub.com/structs/951/951173-25-4-27cd.webp)



