Results 81 to 90 of about 1,206,495 (293)

Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexachloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2021
The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of −169.86 (15)° about this central bond of the alkyl ...
Aygun I. Alikhanova, Zeliha Atioğlu, Mehmet Akkurt, Sixberth Mlowe   +3 more
doaj   +1 more source

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate [PDF]

, 2013
In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed.
Hernandez, Geraldine, Kennedy, Alan, Moreno-Fuquen, Rodolfo, Morrison, Catriona A.   +3 more
core   +1 more source

Highly Selective Adsorption of Fluorinated Gases by Porous Organic Cages – Effects of Fluorinated Side‐Chains

Advanced Materials, EarlyView.
A systematic study of a series of porous organic cages with perfluorinated alkyl side‐chains of different lengths is presented. The structure‐property relationship of the various cages on gas sorption of highly potent greenhouse gases, such as perfluorocarbons (PFCs), sulfur hexafluoride (SF6), and nitrogen trifluoride (NF3) is investigated.
Ke Tian, Wen‐Shan Zhang, Anjana Kunhumbadukka Othayoth, Moritz Philip Schuldt, Francesco Walenszus, Frank Rominger, Rasmus R. Schröder, Sven Michael Elbert, Michael Mastalerz   +8 more
wiley   +1 more source

Invariom-model refinement and Hirshfeld surface analysis of well-ordered solvent-free dibenzo-21-crown-7 [PDF]

, 2017
Crown ethers and their supra­molecular derivatives are well-known chelators and scavengers for a variety of cations, most notably heavier alkali and alkaline-earth ions.
Kohl, Julia, Wiedemann, Dennis
core   +1 more source

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

RSC Advances
1,2-Benzothiazines are bioactive compounds with diverse pharmacological properties. We report here the synthesis of a series of dimers containing 1,2-benzothiazine scaffolds as potential pharmacophores.
Muqudis Fatima, W. Siddiqui, M. I. Choudhary, Adnan Ashraf, Shanawer Niaz, Muhammad Asam Raza, S. M. Alam, Muhammad Ashfaq, Muhammad Nawaz Tahir, Kholood A. Dahlous   +9 more
semanticscholar   +1 more source

Synthesis, SC XRD based Structure Elucidation, Supramolecular Assembly Exploration Via Hirshfeld Surface Analysis, Computational and QTAIM Study of Functionalized Anilide.

Acta Chimica Slovenica, 2023
The anilide compound named (Z)-4-(2-methoxy-4-nitrophenyl)amino)-4-oxobut-2-enoic acid (MAOA) has been synthesized by the chemical reaction of 2-methoxy-4-nitroaniline and maleic anhydride in ethyl acetate.
Muhammad Mohsin Tahir, Muhammad Ashfaq, Akbar Ali, Chin‐Hung Lai, B. Rao, K. Munawar, Irshad Ali Shahid   +6 more
semanticscholar   +1 more source

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2017
In the anion of the title salt hydrate, H5N2+·C7H5N2O4−·2H2O, the carboxylate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°.
Jámes L. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
openaire   +3 more sources

Piezofluorochromism in Aramid Dyads: Pressure‐Triggered Luminescence Enhancement with Predictable Emission Shifts

Advanced Science, EarlyView.
High‐pressure investigations uncover the structural determinants of luminescence intensity and shifts in aramids, establishing intrinsic intramolecular rotation as a reliable predictor of their piezofluorochromic behavior. Leveraging this insight, conjugation modulation is proposed as a precise strategy to tune their piezofluorochromic properties ...
Yayun Wang, Zhe Jia, Yaru Wang, Lin Wei, Zimin Hao, Yanan Wang, Jingwen Guo, Aisen Li, Lei Li, Kai Wang, Qian Li   +10 more
wiley   +1 more source

Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study

, 2019
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex.
Haenen, Ken, Maes, Wouter, Nicley, Shannon S., Raymakers, Jorne, Vanpoucke, Danny E. P.   +4 more
core   +1 more source