Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations

Chemistry : a European Journal
Jan RezáčPavel Hobza

Abstract

Among noncovalent interactions, π-π stacking is a very important binding motif governed mainly by London dispersion. Despite its importance, for instance, for the structure of bio-macromolecules, the direct experimental measurement of binding energies in π-π stacked complexes has been elusive for a long time. Only recently, an experimental value for the binding energy of the anisole dimer was presented, determined by velocity mapping ion imaging in a two-photon resonant ionisation molecular beam experiment. However, in that paper, a discrepancy was already noted between the obtained experimental value and a theoretical estimate. Here, we present an accurate recalculation of the binding energy based on the combination of the CCSD(T)/CBS interaction energy and a DFT-D3 vibrational analysis. This proves unambiguously that the previously reported experimental value is too high and a new series of measurements with a different, more sensitive apparatus was performed. The new experimental value of 1800±100 cm(-1) (5.15±0.29 kcal mol(-1)) is close to the present theoretical prediction of 5.04±0.40 kcal mol(-1). Additional calculations of the properties of the cationic and excited states involved in the photodissociation of the dimer w...Continue Reading

References

May 17, 2007·The Journal of Physical Chemistry. a·Shun-ichi IshiuchiMasaaki Fujii
Sep 28, 2010·Physical Chemistry Chemical Physics : PCCP·Nicola SchiccheriVincenzo Barone
Oct 1, 2010·The Journal of Physical Chemistry. a·Antonio ArmentanoOtto Dopfer
Oct 26, 2010·The Journal of Chemical Physics·Xin TongOtto Dopfer
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Aug 13, 2011·Journal of Chemical Theory and Computation·Jan RezáčPavel Hobza
Nov 25, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Lars GoerigkStefan Grimme
Jun 4, 2013·Physical Chemistry Chemical Physics : PCCP·F MazzoniM Becucci
Nov 13, 2012·Journal of Chemical Theory and Computation·Jan ŘezáčPavel Hobza

❮ Previous
Next ❯

Citations

Jun 1, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Joseph K'Ekuboni MalongwePetr Klán
Jan 27, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sumit KumarAloke Das
Dec 24, 2015·Angewandte Chemie·Hannes C GottschalkMartin A Suhm
Jul 28, 2016·Physical Chemistry Chemical Physics : PCCP·Nadeesha J SilvaAdelia J A Aquino
Aug 6, 2015·Acta Crystallographica. Section C, Structural Chemistry·Rüdiger W Seidel, Richard Goddard
Feb 20, 2020·Annual Review of Physical Chemistry·Richard KnochenmussSamuel Leutwyler
May 3, 2020·The Journal of Chemical Physics·Hannes C GottschalkMelanie Schnell
Apr 30, 2017·Angewandte Chemie·Ricardo A Mata, Martin A Suhm
Apr 10, 2018·The Journal of Physical Chemistry Letters·Damian KokkinScott A Reid

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.