scholarly journals How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters

2021 ◽  
Author(s):  
Donatella Loru ◽  
Amanda L Steber ◽  
Pablo Pinacho ◽  
Sébastien Gruet ◽  
Berhane Temelso ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Intermolecular Interactions ◽  
Aromatic Hydrocarbons ◽  
Water Clusters ◽  
Noncovalent Interactions ◽  
Rotational Spectroscopy ◽  
Water Molecules ◽  
Spectroscopy Study ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

We report on the noncovalent intermolecular interactions established between the polycyclic aromatic hydrocarbons phenanthrene and phenanthridine with water. Such noncovalent interactions involving extended aromatic systems and water molecules are ubiquitous...

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

2015 ◽  
Vol 17 (26) ◽  
pp. 17079-17089 ◽  
Author(s):  
Luiz Fernando L. Oliveira ◽  
Jérôme Cuny ◽  
Maxime Morinière ◽  
Léo Dontot ◽  
Aude Simon ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Thermodynamic Properties ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Atmospheric Chemistry ◽  
Water Clusters ◽  
Phase Changes ◽  
Small Water ◽  
Polycyclic Aromatic

We investigate thermodynamic properties of small water clusters adsorbed on polycyclic aromatic hydrocarbons, which are relevant systems in the context of astrophysical and atmospheric chemistry.

scholarly journals Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene

2006 ◽  
Vol 62 (5) ◽  
pp. 826-842 ◽  
Author(s):  
Francesca P. A. Fabbiani ◽  
David R. Allan ◽  
Simon Parsons ◽  
Colin R. Pulham
Keyword(s):  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Intermolecular Interactions ◽  
Aromatic Hydrocarbons ◽  
Pressure Range ◽  
Ambient Pressure ◽  
Topological Analysis ◽  
Direct Consequence ◽  
Structural Motif ◽  
Polycyclic Aromatic

The structural response of three members of the family of polycyclic aromatic hydrocarbons (PAHs) to high-pressure recrystallization from dichloromethane solutions is presented. Recrystallization of naphthalene in the 0.2–0.6 GPa pressure range does not result in the formation of a new polymorph. Furthermore, direct compression of a single crystal to 2.1 GPa does not result in a phase transition. A density decrease of 18.2% over the 0.0–2.1 GPa pressure range is observed and the principal effect of pressure is to `tighten' the herringbone structural motif and decrease the size of void regions. A new polymorph of pyrene, form III, has been crystallized at 0.3 and at 0.5 GPa. Structural investigation of this new polymorph by means of topological analysis and comparison of Hirshfeld surfaces and fingerprint plots shows that intermolecular interactions are substantially different from those found in the ambient-pressure structures, and do not fit a previously established packing model for PAHs. Similar discrepancies are found for the high-pressure polymorph of phenanthrene, which is here re-investigated in greater detail. The structures of these high-pressure polymorphs are dominated by π...π stacking with a limited contribution from C—H...π (peripheral) interactions. It is perhaps not surprising that high-pressure polymorphs deviate from a model that has been devised for ambient-pressure structures, and this may be a direct consequence of the ability of pressure to modify and combine intermolecular interactions in ways that are not usually found at ambient pressure. This is achieved by modifying the relative orientations of molecules and by encouraging the formation of denser structures in which molecules pack together more efficiently.

scholarly journals Using intermolecular interactions to crosslink PIM-1 and modify its gas sorption properties

2015 ◽  
Vol 3 (9) ◽  
pp. 4855-4864 ◽  
Author(s):  
Tom O. McDonald ◽  
Riaz Akhtar ◽  
Cher Hon Lau ◽  
Thanchanok Ratvijitvech ◽  
Ge Cheng ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Intermolecular Interactions ◽  
Aromatic Hydrocarbons ◽  
Sorption Properties ◽  
Gas Sorption ◽  
Polycyclic Aromatic

The attractive intermolecular interactions between PIM-1 and polycyclic aromatic hydrocarbons were used to produce films with higher CO2/N2 gas sorption selectivity and reduced ageing of permeability.

scholarly journals A Raman spectroscopy study of the solubilisation of SWCNTs by polycyclic aromatic hydrocarbons

Carbon ◽  
2010 ◽  
Vol 48 (5) ◽  
pp. 1489-1497 ◽  
Author(s):  
Sourabhi Debnath ◽  
Qiaohuan Cheng ◽  
Theresa G. Hedderman ◽  
Hugh J. Byrne
Keyword(s):  
Raman Spectroscopy ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Spectroscopy Study ◽  
Polycyclic Aromatic

Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

2018 ◽  
Vol 476 (4) ◽  
pp. 5268-5273 ◽  
Author(s):  
Don McNaughton ◽  
Michaela K Jahn ◽  
Michael J Travers ◽  
Dennis Wachsmuth ◽  
Peter D Godfrey ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Rotational Spectroscopy ◽  
Polycyclic Aromatic

Topologische Indices alternierender polycyclischer aromatischer Kohlenwasserstoffe und ihre Korrelationen mit elektronischen Eigenschaften / Topological Indices of Alternant Polycyclic Aromatic Hydrocarbons and their Correlations with Electronic Properties

1981 ◽  
Vol 36 (11) ◽  
pp. 1217-1221
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Distance Matrix ◽  
Topological Indices ◽  
Matrix Elements ◽  
Wiener Number ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

The half-sum of the distance matrix elements derived from the characteristic graphs, i.e. the Wiener number of these graphs is proposed as a new topological index for alternant polycyclic aromatic hydrocarbons. It is shown by regression analysis that correlations between topological indices and electronic properties of alternant aromatic systems do only exist for those indices and properties which depend to the same degree from the size of the systems and for which the corresponding relation applies to the topology.

Ein einfaches graphentheoretisches Verfahren zur Abschatzung der Resonanz- und Grenzorbitalenergien alternierender polycyclisdier aromatisdier Kohlenwasserstoffe / A Simple Graph-theoretical Scheme for the Estimation of Resonance and Frontier Orbital Energies of Alternant Polycyclic Aromatic Hydrocarbons

1981 ◽  
Vol 36 (3) ◽  
pp. 276-279 ◽  
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Simple Graph ◽  
Frontier Orbital ◽  
Orbital Energies ◽  
Theoretical Scheme ◽  
Polycyclic Aromatic ◽  
Aromatic Systems ◽  
Condensed Systems

From the characteristic graphs of alternant polycyclic aromatic hydrocarbons (kata-annellated and peri-condensed systems) a topological index is derived, which can be calculated very easily even for highly complex aromatic systems and correlates satisfactorily with both the Dewar resonance and HMO frontier orbital energies. The graph-theoretical scheme provides a simple means for the rapid estimation of these data for unknown aromatic systems

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