Results 71 to 80 of about 6,048 (214)

From Charge‐Transfer Adducts to (Tri)Halide‐Templated Supramolecular Cages: Covalent vs Ionic Products in the Reactions of Pyridin‐4‐ylthio‐Substituted Tetrathiafulvalene With Dihalogens and Interhalogens

Chemistry – A European Journal, EarlyView.
The reactions between tetra(pyridin‐4‐ylthio)tetrathiafulvalene and Br2/I2/ICl/IBr led to a variety of products, including a rare example of neutral 1:4 CT adduct and ionic products showing supramolecular cage motifs at (tri)halide templates. The nature of the reaction products was elucidated based on XRD analysis, Raman spectroscopy and QTAIM, NCI ...
Anna Caria, Stéphane A. Baudron, M. Carla Aragoni, Vito Lippolis, Anna Pintus, Enrico Podda, Massimiliano Arca   +6 more
wiley   +1 more source

Isostructural Analysis in Proposed Crystallization Mechanisms at the Molecular Level of Methyl 4‐bromobenzoate and Methyl 4‐iodobenzoate

Helvetica Chimica Acta, EarlyView.
Proposed molecular‐level crystallization mechanisms for halogenated aryl esters were developed based on theoretical energetic and topological data regarding intermolecular and supramolecular interactions. Energetic analysis was used to determine the hierarchy of interactions guiding supramolecular structure growth along the three axes, as well as to ...
Patrick Teixeira Campos, Isabella Burchardt Ferreira, Rubia Mara Siqueira da Silva   +2 more
wiley   +1 more source

QTAIM and the Interactive Conception of Chemical Bonding [PDF]

, 2018
Quantum physics is the foundation for chemistry, but the concept of chemical bonding is not easily reconciled with quantum mechanical models of molecular systems. The quantum theory of atoms in molecules (QTAIM), developed by Richard F.W.
Esser, Stephen
core  

QTAIM Characteristics of Halogen Bond and Related Interactions

, 2016
Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F3CCl molecule.
Sławomir J. Grabowski (1969021)
core   +1 more source

Isolation and Structural Elucidation of the Pnictogen Polysulfate Compounds As2[S2O7]2[S3O10] and [SeCl3][Pn(S2O7)2] (Pn = Sb, Bi)

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
The isolation and solid‐state structures of the two disulfate‐containing pnictogenates [SeCl3][Pn(S2O7)2] (Pn = Sb, Bi), as well as the mixed‐anionic As2[S2O7]2[S3O10] are presented. The former two consist of complex ∞1{[Pn(S2O7)1/1t(S2O7)2/2e]‐}$$ {\infty }^{1}\left\{{\left[\mathrm{Pn}{\left({\mathrm{S}}_{2}{\mathrm{O}}_{7}\right)}_{1/1}^{\mathrm{t}}{\
Jan Langwald, Luisa Ebels, Marios Symeonidis, Jörn Bruns, Antonio Frontera, Mathias S. Wickleder   +5 more
wiley   +1 more source

On the Physical Nature of Halogen Bonds: A QTAIM Study

, 2016
In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH–, Br–).
Laurent Joubert (1596598), Olga A. Syzgantseva (1360830), Vincent Tognetti (1596595)   +2 more
core   +1 more source

Catching Wyckoff’s Phantom: The Peculiar Crystal Structure of Orthorhombic Cs[ICl2]

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
Over 100 years after the first crystallographic elucidation, the still elusive orthorhombic modification of Cs[ICl2] could be isolated and structurally elucidated from the reaction of aqueous H[ICl4] with Cs2CO3. The [ICl2]− anion shows an unusually large bond length asymmetry, which shows characteristics of a Cl−∙∙∙I–Cl complex with an extremely ...
Jan Langwald, Antonio Frontera, Mathias S. Wickleder   +2 more
wiley   +1 more source

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Materials Research Express, 2022
In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8–12) were investigated. All Density Functional Theory (DFT) calculations were performed in
Maryamossadat Hosseinzadeh, Shiva Masoudi, Nasrin Masnabadi, Fatemeh Azarakhshi   +3 more
doaj   +1 more source

Diorganotelluride···N Chalcogen Bonds: Analysis and Tuning of Two σ‐Holes

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
Two new chalcogen bond aggregates were analyzed using single crystal X‐ray diffraction: an oligomeric ChB aggregate between bis(pentafluorophenyl) telluride and DABCO, and a monoadduct between (pentafluorophenyl)(phenyl) telluride and quinuclidine. In addition to some of the shortest intermolecular Te···N contacts reported, these structures provide ...
Thokozire Sweetland, Arnold Ressel, Ruimin Wang, Paul Erik Schneider, Ulli Englert, Carsten Strohmann   +5 more
wiley   +1 more source

Next generation QTAIM for the design of quinone-based switches [PDF]

, 2019
The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.
Xu, Tianlv, van Mourik, Tanja, Tian, Tian, Kirk, Steven R., Früchtl, Herbert, Jenkins, Samantha   +5 more
core   +1 more source