Phenylacetylene as a gas phase sliding balance for solvating alcohols
Literature Information
Ginny Karir, Nils O. B. Lüttschwager, Martin A. Suhm
Phenylacetylene offers two similarly attractive π binding sites to OH containing solvent molecules, the phenyl ring and the acetylenic triple bond. By systematically varying the solvent molecule and by methylating aromatic or acetylenic CH groups, the docking preference can be controlled. It ranges from almost exclusive acetylene docking to predominant phenyl docking, depending on how electron density is deposited into the conjugated system and how large the London dispersion interaction is. FTIR spectroscopy of supersonic jet expansions is used to observe the competitive docking preferences in phenylacetylene and some of its methylated derivatives. A new data evaluation procedure that estimates band strength uncertainties based on a Monte Carlo approach is introduced. We test how well two density functionals (B3LYP-D3 and M06-2X) in combination with a def2-TZVP basis set are able to describe the docking switch. B3LYP-D3 is slightly biased towards acetylenic hydrogen bond docking and M06-2X is strongly biased towards phenyl hydrogen bond docking. More accurate theoretical predictions are invited and some previous experimental assignments are questioned.
Related Literature
Mesoporous silica with Ia3d cubic structure and good thermal stability
Jiebin Pang, J. Eric Hampsey, Qingyuan Hu, Zhiwang Wu, Vijay T. John, Yunfeng Lu
DOI: 10.1039/B316501A
A concise stereocontrolled formal total synthesis of (±)-podophyllotoxin using sulfoxide chemistry
Mike Casey, Claire M. Keaveney
DOI: 10.1039/B312245J
Probing lipase/esterase libraries for lipid A hydrolases—discovery of biocatalysts for the detoxification of bacterially-expressed recombinant protein
Jung-Mo Ahn, Paul Wentworth, Jr., Kim D. Janda
DOI: 10.1039/B312662E
VIII(OH){O2C–C6H4–CO2}.(HO2C–C6H4–CO2H)x(DMF)y(H2O)z (or MIL-68), a new vanadocarboxylate with a large pore hybrid topology : reticular synthesis with infinite inorganic building blocks?
K. Barthelet, J. Marrot, G. Férey, D. Riou
DOI: 10.1039/B312589K
Modelling catalytic turnover frequencies in ionic liquids: the determination of the bimolecular rate constant for solvent displacement from [(C6H6)Cr(CO)2Solv] in 1-n-butyl-3-methylimidazolium hexafluorophosphate
Konrad Swiderski, Andrew McLean, Charles M. Gordon, D. H. Vaughan
DOI: 10.1039/B315781D
Noncontact two-color luminescence thermometry based on intramolecular luminophore cyclization within an ionic liquid
Gary A. Baker, Sheila N. Baker, T. Mark McCleskey
DOI: 10.1039/B310459C
Room-temperature one-step immobilization of rod-like helical polymer onto hydrophilic substrates
Guangqing Guo, Masanobu Naito, Michiya Fujiki, Anubhav Saxena, Kento Okoshi, Yonggang Yang, Masaaki Ishikawa, Takahiro Hagihara
DOI: 10.1039/B310985B
Construction of porphyrin–cyclodextrinself-assembly with molecular wedge
Ken Sasaki, Hiroki Nakagawa, Xiaoyong Zhang, Shinichi Sakurai, Koji Kano, Yasuhisa Kuroda
DOI: 10.1039/B311079F
Electrochemical wiring of α,ω-alkanedithiol molecules into an electrical circuit
Renata Bilewicz, Krzysztof Slowinski
DOI: 10.1039/B314815G
Electrospray mass spectrometry of undiluted ionic liquids
Glen P. Jackson, Douglas C. Duckworth
DOI: 10.1039/B314754A
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














