Neeraj Sharma, Carine Gilliéron, B. Klaas Nauta & Timothy W. Schmidt

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Presentation transcript:

Neeraj Sharma, Carine Gilliéron, B. Klaas Nauta & Timothy W. Schmidt STRUCTURE OF NAPHTHALENE DIMER INFERRED FROM SPECTRA OF NAPHTHALENE DIMER - ARGON VAN DER WAALS COMPLEXES Neeraj Sharma, Carine Gilliéron, B. Klaas Nauta & Timothy W. Schmidt

Structures of aromatic dimers Prototypical intermolecular forces Competition between electrostatics and p-stacking Important in biological systems (protein folding, DNA stability) and other self-assembly paradigms

Structures of aromatic dimers: Benzene August 15, 1975: Klemperer and co-workers, “Benzene Dimer: A polar molecule”. March 29, 2006: Young Choon Park and Jae Shin Lee, The difference between the estimated CCSD(T) basis set limit electronic binding energies for the T and PD shapes appears to amount to more than 0.3 kcal/mol, indicating the PD shape is a more stable configuration than the T shape for this dimer in the gas phase. ? or

Structures of aromatic dimers: Anthracene April 5, 2000: Gonzalez and Lim, “crossed (D2d) and parallel-displaced (C2h) structures”.

Structures of aromatic dimers: Naphthalene Sept. 2002, Walsh, MP2 &c, March 24, 2003, Fujiwara and Lim, R2PI April 29, 2004: Grimme, DFT

Structures of aromatic dimers: Naphthalene Np, 80°C in He 7bar Np+ clusters Np+ clusters

Structures of aromatic dimers: Naphthalene

Structures of aromatic dimers: Naphthalene Np Naph10 Mass = 1280 Np2

Spectra Wavenumber (cm-1 ) n (cm-1) 31600 31800 32000 32200 32400 Decamer Nonomer Octamer 31600 31800 32000 32200 32400 32600 32800 33000 Wavenumber (cm-1 -1 ) Heptamer Hexamer Pentamer Tetramer Trimer Dimer Origin Monomer n (cm-1)

World Records? The “Klaaswagen”

Mothballs in space: The struggle against nanomoths...

Structures of aromatic dimers: Naphthalene Np Naph10 Mass = 1280 Np2Arn Np2

Structures of aromatic dimers: Naphthalene

Structures of aromatic dimers: Naphthalene Np2Ar mass peak yields much sharper spectrum than the Np2 mass peak. This spectrum cannot derive from higher Np clusters!

Structures of aromatic dimers: Naphthalene

Structures of aromatic dimers: Naphthalene Differences in NpArn spectra… does one monomer shake off the argons more easily? Selection in the NpAr spectrum… is it only the T-shaped structure that can retain argons?