Modelling temperature-dependent properties of polymorphic organic molecular crystals
Literature Information
Jonas Nyman, Graeme M. Day
We present a large-scale study of the temperature-dependence of structures, free energy differences and properties of polymorphic molecular organic crystals. Lattice-vibrational Gibbs free energy differences between 475 pairs of polymorphs of organic molecular crystals have been calculated at 0 K and at their respective melting points, using a highly accurate anisotropic multipole-based force field and including thermal expansion through the use of a (negative) thermal pressure. Re-ranking of the relative thermodynamic stability of the polymorphs in each pair indicates the possibility of an enantiotropic phase transition between the crystal structures, which occurs in 21% of the studied systems. While vibrational contributions to free energies can have a significant effect on thermodynamic stability, the impact of thermal expansion on polymorph free energy differences is generally very small. We also calculate thermal expansion coefficients for the 864 crystal structures and investigate the temperature-dependence of mechanical properties, and pairwise differences in these properties between polymorphs.
Related Literature
Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications
Tapta Kanchan Roy
DOI: 10.1039/C3CP50739D
pH in atomic scale simulations of electrochemical interfaces
Jan Rossmeisl, Rizwan Ahmed, Vladimir Tripković, Mårten E. Björketun
DOI: 10.1039/C3CP51083B
Highly-efficient charge separation and polaron delocalization in polymer–fullerene bulk-heterojunctions: a comparative multi-frequency EPR and DFT study
Jens Niklas, Kristy L. Mardis, Brian P. Banks, Gregory M. Grooms, Andreas Sperlich, Vladimir Dyakonov, Serge Beaupré, Mario Leclerc, Tao Xu, Luping Yu, Oleg G. Poluektov
DOI: 10.1039/C3CP51477C
Understanding electronic and optical properties of anatase TiO2 photocatalysts co-doped with nitrogen and transition metals
Qingsen Meng, Tuo Wang, Enzuo Liu, Xinbin Ma, Jinlong Gong
DOI: 10.1039/C3CP51476E
Electric-double-layer field-effect transistors with ionic liquids
Takuya Fujimoto
DOI: 10.1039/C3CP50755F
Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations
Bo Yang, Yulong Wang, Yifang Zhao, X.-M. Cao
DOI: 10.1039/C3CP51375K
Plasmonic staining of DNA molecules with photo-induced Ag nanoparticles monitored using dark-field microscopy‡
Yuko S. Yamamoto, Ken Hirano, Tomomi Ishido, Norio Murase, Tamitake Itoh
DOI: 10.1039/C3CP51494C
Spontaneous sulfur dioxide activation by Group V metal (V, Nb, Ta) atoms in excess argon at cryogenic temperatures
Xing Liu, Xuefeng Wang, Qiang Wang, Lester Andrews
DOI: 10.1039/C3CP51137E
Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)
Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin, Wei-Ping Hu
DOI: 10.1039/C3CP50447F
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)


