Results 71 to 80 of about 14,768 (224)

1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

The Conformational Space of a Flexible Amino Acid at Metallic Surfaces

, 2020
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement
Baldauf, Carsten, Maksimov, Dmitrii, Rossi, Mariana   +2 more
core   +1 more source

Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts [PDF]

, 2014
Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a predefined property would be highly desirable, but is, unfortunately, not ...
Reiher, Markus, Weymuth, Thomas
core   +1 more source

Highly Efficient Extraction of 212 Pb/212Bi from the Decay Chain of 232Th‐Based on Anion Exchange in Bromide Medium

Advanced Science, EarlyView.
This work provides an effective strategy for selectively extracting 212Pb and 212Bi from the decay chain of 232Th as well as its mechanism illustration. Using the novel strategy, 2.07 MBq of 212Pb is successfully separated from 232Th and its daughters, which enables the supply of 212Pb/212Bi directly from the abundant natural thorium resource to be ...
Lifeng Chen, Wannian Feng, Yuezhou Wei, Xuexiang He, Shaoying Wang, Zhongyuan Zhou, Qiang Wu, Ningchao Zheng, Xiangbiao Yin, Wenlong Li, Lingling Su, Shunyan Ning   +11 more
wiley   +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

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

Nanocurvature‐Activated Dipolar Polarization in M–N4 Single‐Atom Sites for High‐Performance Electromagnetic Wave Absorption

Advanced Science, EarlyView.
Increasing nanocurvature effectively enriches the local electron density of the M–N4 motif, which facilitates electron transfer from the metal center to nitrogen atoms. This electronic behavior intensifies the localization and asymmetric distribution of charge, thereby significantly amplifying the dipole moment and polarizability.
Daohu Sheng, Siyao Cheng, Mengmeng Zhang, Jinglei Zhang, Xufei Zhu, Weijin Li, Bo Zhang, Aming Xie   +7 more
wiley   +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

Modulating the Charge Transfer Channels via Constructing Charge‐Assisted Hydrogen‐Bonded Organic Frameworks for Enhanced Photosynthesis of Hydrogen Peroxide

Advanced Science, EarlyView.
This work reports a strategy of engineering charge‐assisted hydrogen bonds to tailor charge transfer channels in HOFs, significantly improving their performance in photocatalytic H2O2 production. ABSTRACT The production of H2O2 via artificial photosynthesis is often limited by inefficient charge‐carrier separation, causing significant charge ...
Yajun Zhao, Xianzhi Lan, Tiantian Chen, Qijie Mo, Chao Peng, Jianbo Jia, Jiewei Liu, Cheng‐Yong Su   +7 more
wiley   +1 more source

Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4-bromo-2-{[2-(5-bromo-2-nitrophenyl)hydrazin-1-ylidene]methyl}-5-fluorophenol

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C13H8Br2FN3O3, is nearly planar with a dihedral angle of 10.6 (4)° between the two benzene rings. Intramolecular N—H...O and O—H...N hydrogen bonds occur.
Mavise Yaman, Ercan Aydemir, Necmi Dege, Erbil Agar, Turganbay S. Iskenderov   +4 more
doaj   +1 more source