Rotational Spectra and Structures of the van der Waals Dimers of Argon with 2-Fluoropyridine and 3-Fluoropyridine
| Autor: | Ming Sun, Mahdi Kamaee, Jennifer van Wijngaarden |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Argon
Van der Waals strain chemistry.chemical_element symbols.namesake Fourier transform chemistry Atom Quadrupole Physics::Atomic and Molecular Clusters symbols Physical chemistry Van der Waals radius Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics van der Waals force Ground state |
| Zdroj: | The Journal of Physical Chemistry A. 117:13429-13434 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp406821g |
| Popis: | The ground state rotational spectra of the van der Waals dimers of 2-fluoropyridine and 3-fluoropyridine with argon have been investigated using both Fourier transform microwave (FTMW) and chirped-pulse Fourier transform microwave (cp-FTMW) spectroscopies between 4 and 26 GHz. The rotational constants and (14)N nuclear quadrupole coupling constants derived from fitting the observed transitions were used to estimate the van der Waals coordinates of the two complexes. These are in good agreement with the lowest energy structures determined via MP2 calculations (6-311++G(2d, 2p)) and have the Ar atom sitting above the plane of the aromatic ring. The center of mass separation of the two moieties in the dimers is between 3.5 and 3.6 Å and the Ar atom lies 5-11° off the monomer c'-axis toward the nitrogen atom of the pyridine backbone. |
| Databáze: | OpenAIRE |
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