Results 91 to 100 of about 3,871 (214)

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

IUCrJ, 2018
The question of whether intermolecular interactions in crystals originate from localized atom...atom interactions or as a result of holistic molecule...molecule close packing is a matter of continuing debate.
Khidhir Alhameedi, Amir Karton, Dylan Jayatilaka, Sajesh P. Thomas   +3 more
doaj   +1 more source

Crystal structure of (Z)-2-fluorobenzyl 2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbodithioate dimethyl sulfoxide monosolvate

Acta Crystallographica Section E: Crystallographic Communications
The title solvate, C16H11F2N3OS2·C2H6OS, crystallized with two independent molecules (A and B) in the asymmetric unit. Both molecules exhibit an L-shaped geometry but slightly differ in the orientation of the o-fluorobenzyl ring with respect to the 5 ...
Mohd Abdul Fatah Abdul Manan, David B. Cordes, Aidan P. McKay   +2 more
doaj   +1 more source

Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds

Molecules, 2017
It is shown that the dissociation energy D e for the process B⋯A = B + A for 250 complexes B⋯A composed of 11 Lewis bases B (N2, CO, HC≡CH, CH2=CH2, C3H6, PH3, H2S, HCN, H2O, H2CO and NH3) and 23 Lewis acids (HF, HCl, HBr, HC≡CH, HCN, H2O, F2 ...
Ibon Alkorta, Anthony C. Legon
doaj   +1 more source

Photocatalysis with Chalcogen Bonds

In a recent prebiotically plausible synthesis of 2'-deoxyribose-2-thiouridine, UV irradiation and aqueous bisulfide were employed to conduct the photoreduction of 2',2-thioanhydrouridine, resulting in the formation of the non-canonical thiopyrimidine nucleoside.
Mikołaj Jan Janicki, Rafał Szabla
openaire   +1 more source

Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Molecules, 2019
Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom.
Jia Lu, Steve Scheiner
doaj   +1 more source

Effects of Chalcogen Atoms on Excited-State Double-Proton Transfer Behavior for 3,6-bis(4,5-Dihydroxyoxazo-2-yl)benzene-1,2-diol Derivatives: A Computational Investigation

Molecules
The impact of the chalcogen atomic electronegativity (O, S, and Se atoms) of new organic molecules on excited-state dynamical reactions is self-evident.
Dapeng Yang, Chang Liu, Meiyi Zhang, Jinfeng Zhao   +3 more
doaj   +1 more source

chalcogen bond

Citation: 'chalcogen bond' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.09631 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms. Requests for commercial
openaire   +1 more source

N^…C and S^…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN

Molecules, 2019
Ab initio Møller−Plesset perturbation theory (MP2)/aug’-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures on HN(CH)SX:SCO potential energy surfaces for X = F, Cl, NC, CCH, H, and CN ...
Janet E. Del Bene, Ibon Alkorta, José Elguero   +2 more
doaj   +1 more source

Strategies for the Design of PEDOT Analogues Unraveled: the Use of Chalcogen Bonds and σ-Holes. [PDF]

J Phys Chem A, 2023
Farka D, Kříž K, Fanfrlík J.
europepmc   +1 more source

Taming a Blue Gas—Structure and Chemistry of Hexafluorothioacetone

Angewandte Chemie International Edition, EarlyView.
Hexafluorothioacetone (1), a blue gas at r.t., was synthesized by flash vacuum pyrolysis of its cyclic dimer at 660°C. We discuss fundamental properties of elusive 1, including single‐crystal structure and nuclear magnetic resonance spectroscopy, despite its tendency to dimerize even at –74°C.
Hennes Günther, Antti J. Karttunen, Xiulan Xie, Frank Tambornino   +3 more
wiley   +1 more source