Modeling molecular crystals formed by spin-active metal complexes by atom–atom potentials
Literature Information
Anton V. Sinitskiy, Andrei M. Tokmachev, Richard Dronskowski
We apply the atom–atom potentials to molecular crystals of iron(II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)2(NCS)2 (phen = 1,10-phenanthroline), Fe(btz)2(NCS)2 (btz = 5,5′,6,6′-tetrahydro-4H,4′H-2,2′-bi-1,3-thiazine), and Fe(bpz)2(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2′-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transitions are found to be comparable with its total experimental values. It demonstrates that the method of atom–atom potentials is very useful for modeling molecular crystals undergoing the spin transitions.
Related Literature
Bio-inspired intelligent evaporation modulation in a thermo-sensitive nanogel colloid solution for self-thermoregulation
Kang Liu, Jun Zhou
DOI: 10.1039/C7CP03137H
Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor–acceptor–donor type molecules
Teck Lip Dexter Tam, Ting Ting Lin
DOI: 10.1039/C7CP03121A
Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction study
Yongge Wei, Pingfan Wu
DOI: 10.1039/C7CP01840A
Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulations
Albert Rimola, Josep M. Trigo-Rodríguez, Zita Martins
DOI: 10.1039/C7CP03504G
Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state
Dominic Bernhard, Fabian Dietrich, Mariyam Fatima, Cristobal Perez, Anja Poblotzki, Georg Jansen, Martin A. Suhm, Melanie Schnell, Markus Gerhards
DOI: 10.1039/C7CP02967E
Effect of Co co-doping on the optical properties of ZnTe:Mn nanocrystals
Alessandra S. Silva, Sidney A. Lourenço, Marco A. T. da Silva, Sebastião W. da Silva, Noelio O. Dantas
DOI: 10.1039/C6CP05866C
Maxwell–Stefan diffusion coefficient estimation for ternary systems: an ideal ternary alcohol system
Tariq Allie-Ebrahim, Qingyu Zhu, Pierre Bräuer, Geoff D. Moggridge, Carmine D'Agostino
DOI: 10.1039/C7CP02582C
On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60
Timothy Clark
DOI: 10.1039/C7CP02865B
Investigation of the shock-induced chemical reaction (SICR) in Ni + Al nanoparticle mixtures
Yongnan Xiong, Shifang Xiao, Huiqiu Deng, Wenjun Zhu, Wangyu Hu
DOI: 10.1039/C7CP03176A
Correction: Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations
Giel Berden
DOI: 10.1039/C7CP90143G
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
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',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure [2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure](https://static.chemtradehub.com/structs/787/787618-22-8-dda2.webp)



