Pressure-imposed changes of benzoic acid crystals

Journal of Molecular Modeling
Piotr Cysewski

Abstract

Structural and energetic properties of benzoic acid crystals at pressure elevated from ambient condition up to 2.21 GPa were characterized. The directly observed variations of cell parameters and consequently cell volume are associated with many other changes including energetic, geometric, and electronic characteristics. First of all the non-monotonous change of lattice energy are noticed with the rise of pressure since the increase of stabilization up to 1GPa is followed by systematic decrease of lattice energies after extending the hydrostatic compression. There is also an observed increase of C2(2)(8) synthon stabilization interaction with increase of pressure. The lattice response rather than interaction within synthons are source of observed pressure-related trend of lattice energy changes. The energy decomposition analysis revealed that the total steric interactions determine the overall trend of lattice energy change with the rise of pressure. Besides geometric aromaticity index was used as a measure of geometric changes. Serious discrepancies were noticed between HOMA values computed with the use of experimental and optimized geometries of the ring. Even inclusion of uncertainties of experimental geometries related to ...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 14, 2000·Annual Review of Physical Chemistry·R J Hemley
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Sep 28, 2006·Chemical Society Reviews·Francesca P A Fabbiani, Colin R Pulham
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·Andrzej Katrusiak
Aug 9, 2008·Physical Chemistry Chemical Physics : PCCP·Sarah L Price
Oct 2, 2008·The Journal of Physical Chemistry. a·B SunY M Gupta
Jul 30, 2010·Journal of Molecular Modeling·Piotr Cysewski, Beata Szefler
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Aug 13, 2011·Journal of Chemical Theory and Computation·Jan RezáčPavel Hobza
May 2, 2014·Chemical Reviews·Tadeusz M KrygowskiMarcin Palusiak

❮ Previous
Next ❯

Citations

Mar 6, 2018·Journal of Computational Chemistry·Hannes Konrad Buchholz, Matthias Stein

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
single crystal neutron diffraction
interaction predictions
to

Software Mentioned

CSD
Dmol
DMol3
Accelrys Material Studio
G09
ADF
Mercury
M06x

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.

Related Papers

Chemical Communications : Chem Comm
Nicola CasatiAngelo Sironi
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Matthew M BishopBrian C Sales
The Journal of Chemical Physics
Sekika YamamotoJun'ichiro Nakahara
© 2021 Meta ULC. All rights reserved