lionrefa.blogg.se - Lattice energy

#Lattice energy plus

Crystal Lattice Design of H2O-Tolerant n-Type Semiconducting Dianionic Naphthalenediimide Derivatives. Haruka Abe, Ayumi Kawasaki, Takashi Takeda, Norihisa Hoshino, Wakana Matsuda, Shu Seki, Tomoyuki Akutagawa.Development and Structure Analysis of Crystal Forms of Apabetalone: Solvates and Polymorphs. Yu Liu, Xu Zhang, Lina Zhou, Shichao Du, Songgu Wu, Junbo Gong.Analyzing Hydration Differences in Cocrystal Polymorphs: High-Resolution X-ray Investigation of Caffeine–Glutaric Acid Cocrystals. Exploring the Solubility of the Carbamazepine–Saccharin Cocrystal: A Charge Density Study. Uncertainty Distribution of Crystal Structure Prediction. Abramov, Bochen Li, Chao Chang, Qun Zeng, Guangxu Sun, Gianpaolo Gobbo. The Journal of Physical Chemistry C 2021, 125 Electrostatic versus van der Waals Interactions in an n-Type Semiconducting Dianionic Naphthalenediimide Derivative with CnH2n+1NH3+ (n = 1–16). Ayumi Kawasaki, Takashi Takeda, Norihisa Hoshino, Wakana Matsuda, Shu Seki, Tomoyuki Akutagawa.The Journal of Organic Chemistry 2021, 86 Enantioseparation of P-Stereogenic Secondary Phosphine Oxides and Their Stereospecific Transformation to Various Tertiary Phosphine Oxides and a Thiophosphinate. Bence Varga, Péter Szemesi, Petra Nagy, Réka Herbay, Tamás Holczbauer, Elemér Fogassy, György Keglevich, Péter Bagi.The Journal of Physical Chemistry A 2021, 125 Understanding Hygroscopicity of Theophylline via a Novel Cocrystal Polymorph: A Charge Density Study. Pseudopolymorphism Driven by Stoichiometry and Hydrated/Anhydrous Reagents: The Riveting Case of Methyl Gallate Simone Bordignon, Paolo Cerreia Vioglio, Carlotta Bertoncini, Emanuele Priola, Roberto Gobetto, Michele R.Journal of Chemical Theory and Computation 2021, 17 A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. Spackman, Alessandro Silvestri, Paolo Raiteri. Macrocyclic “tet a”-Derived Cobalt(III) Complex with a N,N′-Disubstituted Hexadentate Ligand: Crystal Structure, Photonuclease Activity, and as a Photosensitizer. Murugan Sethupathi, Boobalan Thulasinathan, Nallathambi Sengottuvelan, Kumar Ponnuchamy, Franc Perdih, Arun Alagarsamy, Muthusamy Karthikeyan.“Useless Channels” in a Molecular Crystal Formed via F Mengling Wu, Ming Li, Liangqian Yuan, Fangfang Pan.Bandlike versus Temperature-Independent Carrier Transport in Isomeric Diphenyldinaphthothienothiophenes. Kazuo Takimiya, Kirill Bulgarevich, Shingo Horiuchi, Aoi Sato, Kohsuke Kawabata.Diverse Mechanical Properties of 1,3-Bis(4-nitrophenyl) thiourea–DMSO Dimorphic Solvates. Avantika Hasija, Subhrajyoti Bhandary, S.

♼l–C Halogen Interactions in Similarities and Differences in the Crystal Packing.

Solvatomorphism in Miconazole: The Role of Weak C–H

Piyush Panini, Eline Boel, Luc Van Meervelt, Guy Van den Mooter.

1,3,6,8-Tetrakis(methylchalcogeno)pyrenes: Effects of Chalcogen Atoms on the Crystal Structure and Transport Properties.

Kirill Bulgarevich, Shingo Horiuchi, Takuya Ogaki, Kazuo Takimiya.

Quantitative Analysis the Weak Non-Covalent Interactions of the Polymorphs of Donepezil.

Wenhui Xing, Hongmei Yu, Baoxi Zhang, Meiju Liu, Li Zhang, Fengfeng Wang, Ningbo Gong, Yang Lu.

This article is cited by 120 publications. The results highlight the importance of recognizing the consequences of different sets of crystal/molecule geometries when different methodologies are compared, as well as the need for more extensive benchmark sets of crystal structures and associated lattice energies. Applications to polymorphic crystals and larger molecules are also presented and critically discussed. The performance over the complete set of 110 crystals indicates a mean absolute deviation from benchmark energies of only 6.6 kJ mol –1.

#Lattice energy plus

We conclude that they compare very well with available benchmark estimates derived from sublimation enthalpies, and in many cases they are comparable with, and sometimes better than, more computationally demanding approaches, such as those based on periodic DFT plus dispersion methodologies. Using four different benchmark sets of molecular crystals, we establish the level of confidence for lattice energies estimated using CE-B3LYP model energies and experimental crystal structures.