Results 21 to 30 of about 6,048 (214)
Data to understand the nature of non-covalent interactions in the thiophene clusters
Data in Brief, 2022 We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the
Alhadji Malloum, Jeanet Conradie
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The seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution [PDF]
, 2014 The authors acknowledge a Grant #2012/03933-5, São Paulo Research Foundation (FAPESP) for providing financial support for this research (scholarship to RAC #2011/01170-1, FAPESP).
Rittner, R. +3 more
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Crystals, 2020 An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman +4 more
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Orbital: The Electronic Journal of Chemistry, 2009 We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from
Boaz Galdino Oliveira +3 more
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QTAIM based descriptors for the classification of acrylates
Theoretical Chemistry Accounts, 2023 AbstractAcrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors ...
David A. Rincón +3 more
openaire +1 more source
High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties [PDF]
We present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes Quantum Theory of Atoms in Molecules (QTAIM) features, at density functional theory (DFT)
Winston , Gee +2 more
core +3 more sources
Orchestrating Anion–π+ Interactions to Accelerate Metal‐Free Room‐Temperature Phosphorescence
Angewandte Chemie, EarlyView.Tuning anion–π+ interactions in pyridinium iodide contact ion pairs enables ultrafast metal‐free room‐temperature phosphorescence (540–605 nm) with radiative rates up to 5.2×105 s−1. Strong iodide→π+ charge‐transfer coupling, enhanced spin–orbit interactions, and dynamic ion‐pair organization accelerate intersystem crossing and emission, establishing ...
Eetu Hakkarainen +12 more
wiley +2 more sources
Исследование электронного строения алкилпропаргильных радикалов в рамках QTAIM [PDF]
, 2020 Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен ...
Орлов, Ю.Д. +3 more
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[O─I─O]+ Halogen‐Bonded Complexes of Pyridine N‐Oxides
Angewandte Chemie, EarlyView.The missing puzzle of 3‐center‐4‐electron halogen‐bonded complexes viz. [O─I─O]+ of pyridine N‐oxides are structurally characterized by x‐ray diffraction. Monodentate N‐oxide O‐atom acts as the halogen bond acceptor. Their solution complexations are characterized by 15N NMR spectroscopy.
Rakesh Puttreddy +3 more
wiley +2 more sources
Orbital: The Electronic Journal of Chemistry, 2017 A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
doaj +1 more source