Journal ArticleDOI
Molecular beam studies of benzene dimer, hexafluorobenzene dimer, and benzene–hexafluorobenzene
Reads0
Chats0
TLDR
In this paper, a detailed study of the electric deflection of molecular beams of (C6H6)2,(C6F6)-2, and C6H 6-C6-F6 is reported.Abstract:
A detailed study of the electric deflection of molecular beams of (C6H6)2, (C6F6)2, and C6H6–C6F6 is reported. Although no resolved microwave or radio frequency transitions were observable, examination of unresolved beam transitions at radio frequencies were useful in establishing that the homomolecular dimers (C6H6)2 and (C6F6)2 are asymmetric rotors while the heteromolecular dimer C6H6–C6F6 is a symmetric top. From analysis of the quantitative electric deflection the dipole moment of C6H6–C6F6 is 0.44±0.04 D.read more
Citations
More filters
Journal ArticleDOI
Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
TL;DR: In this article, the binding energies of the benzene dimer were investigated at the second-order Moller−Plesset perturbation theory (MP2) level, and it was shown that more modest basis sets such as aug-cc-pVDZ are sufficient for geometry optimizations of intermolecular parameters.
Journal ArticleDOI
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
TL;DR: In this paper, state-of-the-art electronic structure theory has been applied to generate potential energy curves for the sandwich, T-shaped, and parallel-displaced configurations of the simplest prototype of aromas.
Journal ArticleDOI
London Dispersion in Molecular Chemistry—Reconsidering Steric Effects
TL;DR: This Review collects and emphasizes the importance of inter- and intramolecular dispersion for molecules consisting mostly of first row atoms and forces us to reconsider the authors' perception of steric hindrance and stereoelectronic effects.
Journal ArticleDOI
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.
TL;DR: The presence of substituents on the aromatic ring, irrespective of their electron withdrawing or donating nature, leads to an increase in the binding energy, and the displaced-stacked conformations are more stabilized than the T-shaped conformers, which explains the wide prevalence of displaced stacked structures in organic crystals.
Journal ArticleDOI
Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations
TL;DR: In this article, coupled-cluster theory was used to investigate how substituents tune π−π interactions between substituted sandwich dimers and T-shaped configurations of benzene dimers.
References
More filters
Journal ArticleDOI
The Structure of Water Dimer from Molecular Beam Electric Resonance Spectroscopy.
TL;DR: In this paper, the authors used electric resonance spectroscopy (ES) to study hydrogen-bonded water dimers, generated in a supersonic nozzle, and found that the resulting structure is consistent with a linear hydrogen bond and the proton acceptor tetrahedrally oriented to the hydrogen bond.
Journal ArticleDOI
Radiofrequency and Microwave Spectrum of the Hydrogen Fluoride Dimer; a Nonrigid Molecule
TL;DR: In this paper, the radiofrequency and microwave spectra of the K = 0 states of (HF)2, (DF)2 and (HFDF) have been studied by the molecular beam electric resonance method.
Journal ArticleDOI
A Molecular Complex of Benzene and Hexafluorobenzene
C. R. Patrick,G. S. Prosser +1 more
TL;DR: In this article, it was observed that a solid was formed on mixing benzene and hexafluorobenzene, although this frequently disappeared before the mixing process was complete.
Journal ArticleDOI
Dipole Moment and Hyperfine Parameters of H35Cl and D35Cl
TL;DR: The molecular-beam electric resonance spectra of H 35Cl and D 35Cl have been analyzed in this article, and the molecular constants obtained in the observed states are as follows (numbers in parentheses are the errors in the final significant figures): H35Clυ = 0, J.