A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid
Literature Information
Ruoyu Li, J. Axel Zeitler, Daniele Tomerini, Lynn F. Gladden, Graeme M. Day
The phonon modes of crystalline benzoic acid have been investigated using terahertz time-domain spectroscopy, rigid molecule atom–atom model potential and plane-wave density functional theory lattice dynamics calculations. The simulation results show good agreement with the measured terahertz spectra and an assignment of the terahertz absorption features of benzoic acid is made with the help of both computational methods. Focussing on the strongest interactions in the crystal, we describe each vibration in terms of distortions of the benzoic acid hydrogen bonded dimers that are present in the crystal structure. The terahertz spectrum is also shown to be highly sensitive to the location of the carboxylic acid hydrogen atoms in the cyclic hydrogen-bonded dimers and we have systematically explored the influence of the observed disorder in the hydrogen atom positions on the lattice dynamics.
Related Literature
Correction: In solution SERS sensing using mesoporous silica-coated gold nanorods
Zhe Gao, Nathan D. Burrows, Nicholas A. Valley, Sam Egger, George C. Schatz, Catherine J. Murphy, Christy L. Haynes
DOI: 10.1039/C6AN90098D
Thin layered drawing media probed by THz time-domain spectroscopy
A. Taschin, P. Bartolini, J. Striova, R. Fontana
DOI: 10.1039/C6AN02113A
Orientational binding modes of reporters in a viral-nanoparticle lateral flow assay
Jinsu Kim, Ryan Poling-Skutvik, João R. C. Trabuco, Katerina Kourentzi, Jacinta C. Conrad
DOI: 10.1039/C6AN00567E
Depth-selective photothermal IR spectroscopy of skin: potential application for non-invasive glucose measurement
Otto Hertzberg, Alexander Bauer, Arne Küderle, Miguel A. Pleitez, Werner Mäntele
DOI: 10.1039/C6AN02278B
Characterization of lectin binding affinities via direct LC-MS profiling: implications for glycopeptide enrichment and separation strategies
Feifei Zhu, David E. Clemmer, Jonathan C. Trinidad
DOI: 10.1039/C6AN02043G
Structural and elemental changes in glioblastoma cells in situ: complementary imaging with high resolution visible light- and X-ray microscopy
Tanja Dučić, Tatjana Paunesku, Si Chen, Milena Ninković, Swetlana Speling, Charlene Wilke, Barry Lai, Gayle Woloschak
DOI: 10.1039/C6AN02532C
Infrared spectroscopy and spectroscopic imaging in forensic science
Andrew V. Ewing, Sergei G. Kazarian
DOI: 10.1039/C6AN02244H
Specific and sensitive detection of Plasmodium falciparum lactate dehydrogenase by DNA-scaffolded silver nanoclusters combined with an aptamer
Wei-Xian Wang, Yee-Wai Cheung, Roderick M. Dirkzwager, Wai-Chung Wong, Julian A. Tanner, Hong-Wei Li, Yuqing Wu
DOI: 10.1039/C6AN02417C
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
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.










![2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure 2,4-Dichloro-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one structure](https://static.chemtradehub.com/structs/107/1079649-94-7-ad4a.webp)


![[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure [3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure](https://static.chemtradehub.com/structs/278/278597-30-1-5c79.webp)
