Results 61 to 70 of about 1,206,495 (293)

Paramagnetic adsorbates on graphene: a charge transfer analysis

, 2008
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O., Partoens, B., Peeters, F. M.   +2 more
core   +1 more source

Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]

, 1983
In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core   +3 more sources

Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C15H15Br2NO2, two bridged tetrahydrofuran rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap.
Dmitriy F. Mertsalov, Maryana A. Nadirova, Lala V. Chervyakova, Mikhail S. Grigoriev, Evgeniya R. Shelukho, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sixberth Mlowe   +7 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Acta Crystallographica Section E Crystallographic Communications, 2023
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, Sherzod A. Kasimov, Abdulakhat T. Djalilov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov   +6 more
openaire   +3 more sources

Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Fun

Crystals, 2023
This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one.
A. Bakheit, Mohamed W. Attwa, A. Kadi, H. Alkahtani   +3 more
semanticscholar   +1 more source

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry

Angewandte Chemie, EarlyView.
AIMNet2‐NSE enables accurate modeling of open‐shell radical chemistry through neural spin‐charge equilibration (NSE). This machine learning interatomic potential predicts radical reaction energies, barriers, and spin‐crossing events with near‐DFT accuracy while offering five orders of magnitude computational speedup, making high‐throughput exploration ...
Bhupalee Kalita, Roman Zubatyuk, Dylan M. Anstine, Maike Bergeler, Volker Settels, Conrad Stork, Sebastian Spicher, Olexandr Isayev   +7 more
wiley   +2 more sources

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Synthesis, Crystal Structure, DFT Calculations, Hirshfeld Surface Analysis and In Silico Drug-Target Profiling of (R)-2-(2-(1,3-Dioxoisoindolin-2-yl)propanamido)benzoic Acid Methyl Ester

Molecules, 2023
The work here reflects synthesis, DFT studies, Hirshfeld charge analysis and crystal data exploration of pharmacologically important (R)-2-(2-(1,3-dioxoisoindolin-2-yl)propanamido)benzoic acid methyl ester (5) to understand its properties for further ...
S. Rubab, A. R. Raza, Bushra Nisar, Muhammad Ashfaq, Yasir Altaf, Riaz Hussain, Noreen Sajjad, M. Akram, M. Tahir, M. A. Shaheen, Muhammad Fayyaz ur Rehman, H. Ali   +11 more
semanticscholar   +1 more source

12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s ...
Mukesh M. Jotani, P. Iniyavan, V. Vijayakumar, S. Sarveswari, Yee Seng Tan, Edward R. T. Tiekink   +5 more
doaj   +1 more source