Supramolecular Interactions of Fullerene C60 with 1,3,5-Trifluoro-2,4,6-triiodobenzene: A Combined Theoretical and Experimental Study.
Sign Up to like & getrecommendations! Published in 2018 at "ChemPlusChem"
DOI: 10.1002/cplu.201800174
Abstract: The noncovalent interactions between fullerene C60 and 1,3,5-trifluoro-2,4,6-triiodobenzene (C6 F3 I3 ) have been investigated in detail by means of a combined theoretical and experimental study. The noncovalent interactions formed by C60 with C6 F3… read more here.
Keywords: c60 trifluoro; interactions fullerene; fullerene c60; trifluoro triiodobenzene ... See more keywords
Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo-1,5-dichalcogenocines.
Sign Up to like & getrecommendations! Published in 2022 at "ChemPlusChem"
DOI: 10.1002/cplu.202100518
Abstract: This work reports a combined experimental and theoretical study on the new dibenzo-1,5-ditellurocine 2-Te in order to get an overview on the parameters controlling conformational change and to explain the differences with sulfur and selenium… read more here.
Keywords: role; noncovalent interactions; interactions conformations; deciphering role ... See more keywords
Phosphinine Selenide: Noncovalent Interactions with Organoiodines and Elemental Iodine, and Reactivity towards Potassium Cyanide.
Sign Up to like & getrecommendations! Published in 2023 at "ChemPlusChem"
DOI: 10.1002/cplu.202300088
Abstract: Invited for this month's cover is the group of Prof. Dr. Christian Müller from Freie Universität Berlin, Germany. The cover picture shows a phosphinine selenide that interacts with organoiodines and halogens to form co-crystalline and… read more here.
Keywords: elemental iodine; phosphinine selenide; noncovalent interactions; selenide noncovalent ... See more keywords
Visualizing Noncovalent Interactions and Property Prediction of Submicron‐Sized Charge‐Transfer Crystals from ab‐initio Determined Structures
Sign Up to like & getrecommendations! Published in 2024 at "Small Methods"
DOI: 10.1002/smtd.202301229
Abstract: The charge‐transfer (CT) interactions between organic compounds are reflected in the (opto)electronic properties. Determining and visualizing crystal structures of CT complexes are essential for the design of functional materials with desirable properties. Complexes of pyranine… read more here.
Keywords: charge transfer; noncovalent interactions; visualizing noncovalent; property ... See more keywords
PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.12.003
Abstract: Molecular dynamics (MD) simulations have become ubiquitous in all areas of life sciences. The size and model complexity of MD simulations are rapidly growing along with increasing computing power and improved algorithms. This growth has… read more here.
Keywords: customizable visual; analysis; pycontact rapid; rapid customizable ... See more keywords
Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.11.011
Abstract: Abstract We study non-covalent functionalization of SWCNT by linear heterocyclic compounds such as imidazophenazine ( F1 ) and its derivatives ( F2 – F4 ). MP2 and DFT/M05-2X quantum-chemical methods are used to determine the… read more here.
Keywords: armchair carbon; interactions zigzag; armchair nanotubes; comparison noncovalent ... See more keywords
Evidence of noncovalent interactions between sevoflurane and dimethyl ether. FTIR cryospectroscopic and ab initio studies
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128852
Abstract: Abstract The IR spectra of sevoflurane + dimethyl ether mixtures dissolved in liquid Kr are studied at T ∼118–155 K. The characteristic changes observed in numerous IR bands of both moieties suggest the formation of complexes stabilized by… read more here.
Keywords: evidence noncovalent; dimethyl ether; sevoflurane dimethyl; noncovalent interactions ... See more keywords
Noncovalent Interactions in Organometallic Chemistry: From Cohesion to Reactivity, a New Chapter.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00393
Abstract: ConspectusNoncovalent interactions (NCIs) have long interested a vast community of chemists who investigated their "canonical categories" derived from descriptive crystallography, e.g., H-bonds, π-π interactions, halogen/chalcogen/tetrel bonds, cation-π and C-H-π interactions, metallophilic interactions in the broad… read more here.
Keywords: bond; chemistry; metal; cohesion ... See more keywords
Macrocycle-Based Solid-State Supramolecular Polymers.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00011
Abstract: ConspectusSupramolecular polymers, generated by connecting monomers through noncovalent interactions, have received considerable attention over the past years, as they provide versatile platforms for developing diverse aesthetically pleasing polymeric structures with promising applications in a variety… read more here.
Keywords: state; noncovalent interactions; solid state; supramolecular polymers ... See more keywords
Ultrasensitive Detection of Sulfur Mustard via Differential Noncovalent Interactions.
Sign Up to like & getrecommendations! Published in 2019 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.9b00709
Abstract: In this work, we fabricate two types of hierarchical microspheres, i.e., one coassembled from two fluorene-based oligomers (1 and 2) and one self-assembled from a fluorene-based oligomer (1), for ultrasensitive and selective detection of trace… read more here.
Keywords: sulfur mustard; noncovalent interactions; ultrasensitive detection; differential noncovalent ... See more keywords
Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N,N-Dimethylformamidase.
Sign Up to like & getrecommendations! Published in 2025 at "Biochemistry"
DOI: 10.1021/acs.biochem.5c00207
Abstract: N,N-Dimethylformamide (DMF) is a solvent that can be metabolized naturally by DMF-utilizing microorganisms via a nonheme iron enzyme N,N-dimethylformamidase (DMFase). DMF is a small molecule with very few hydrogen bond donors or acceptors, and thus… read more here.
Keywords: noncovalent interactions; active site; site; site residues ... See more keywords