In this note, we give a self-contained presentation of the POAV2 theory developed by Haddon to study the alignment of π-orbitals along a non-planar molecule. The classical POAV theory is purely geometric instead of the POAV2 which includes more physics in the computations. We compare the results obtained from the POAV2 and POAV theory. We prove that the difference between the two quantities is in most of the cases negligible. As a consequence, the POAV theory is sufficient for most of the purposes concerning the description of the local π-system of a molecule.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0170800 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Haddon's POAV2 vs POAV theory for non-planar molecules.
J Chem Phys
November 2023
Université de Pau et des Pays de l'Adour, E2S UPPA, CNRS, LMAP, Laboratoire de Mathématiques et de leurs Applications de l'Université de Pau et des Pays de l'Adour, UMR CNRS, 5142 Pau, France.
In this note, we give a self-contained presentation of the POAV2 theory developed by Haddon to study the alignment of π-orbitals along a non-planar molecule. The classical POAV theory is purely geometric instead of the POAV2 which includes more physics in the computations. We compare the results obtained from the POAV2 and POAV theory.
View Article and Find Full Text PDFComputational Study of Tetrahedral Fullerenes Containing Fused Pentagon-Triples.
J Nanosci Nanotechnol
April 2021
Hungarian Department of Chemistry and Chemical Engineering, Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Cluj-Napoca, RO-400028, Romania.
Fullerenes that violate the isolated pentagon rule are too reactive and were obtained only as endoor exohedral derivatives. Density functional theory using the B3LYP hybrid density functional was applied to investigate the electronic and structural properties of the ten smallest tetrahedral ( or point group) fullerenes containing four directly fused pentagon-triples. The influence of nitrogen doping and exohedral hydrogenation of the four reactive sites was also analyzed.
View Article and Find Full Text PDFSila-fulleranes: promising chemically active fullerene analogs.
Nanotechnology
July 2016
Department of Physics, Amirkabir University of Technology, PO Box 15875-4413, Tehran, Iran.
Density-functional theory (DFT) was applied to investigate the geometry and electronic properties of bare Si60 and H-terminated Si-fullerene. DFT predicts outward sites on a bare Si60 cage. By using π-orbital axis analysis (POAV), it is shown that these sites result from a strong tendency of silicon atoms to form sp(3) hybridization bonds.
View Article and Find Full Text PDFSynthesis and structural analysis of a highly curved buckybowl containing corannulene and sumanene fragments.
J Am Chem Soc
October 2011
Department of Chemistry, National Cheng Kung University, No. 1 Ta-Hsueh Road, 70101 Tainan, Taiwan.
Buckybowls 7, 9, and 10 were prepared from benzo[k]fluoranthene 6 and fluoranthene 8 using straightforward procedures involving key palladium-catalyzed cyclization reactions. The structures of bowl-shaped molecules 7 and 10 were determined by using X-ray crystallographic methods. The observed p-orbital axis vector (POAV) angle of 7 was found to be 12.
View Article and Find Full Text PDFSolid-state 13C NMR investigations of 4,7-dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene (sumanene) and indeno[1,2,3-cd]fluoranthene: Buckminsterfullerene moieties.
Phys Chem Chem Phys
July 2010
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA.
4,7-Dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene (sumanene) and indeno[1,2,3-cd]fluoranthene (indenofluoranthene) are structural moieties related to Buckminsterfullerene (C(60)). As such, understanding their structural characteristics is of great interest because of the insight they shed upon C(60). Hence, solid-state NMR (ssNMR) and ab initio quantum mechanical calculations with Gaussian03 are used in order to understand and to better characterize the molecular conformation and properties of sumanene and indenofluoranthene.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!