C‒H‒O hydrogen bonding in crystals

T Steiner - Crystallography Reviews, 1996 - Taylor & Francis
An overview is given on CHO hydrogen bonding in the solid state. Following a short survey
of the early literature, the general properties of CHO bonding are discussed. The structural …

C–H··· O hydrogen bonding in crystals

T Steiner - Crystallography reviews, 2003 - Taylor & Francis
An overview is given on C–H··· O hydrogen bonding in the solid state. Following a short
survey of the early literature, the general properties of C–H··· O bonding are discussed. The …

Conformation and dynamics of 18-crown-6, cryptand 222, and their cation complexes in acetonitrile studied by molecular dynamics simulations

L Troxler, G Wipff - Journal of the American Chemical Society, 1994 - ACS Publications
We have performed MD simulations on 18-crown-6 and cryptand 222 and their metal cation
complexes in a solution of acetonitrile in order to gain insight into the conformational …

Solvent Effects on Crown Ether Complexations1

VP Solov'ev, NN Strakhova, OA Raevsky… - The Journal of …, 1996 - ACS Publications
A comprehensive study of complexation between potassium salts and 18-crown-6 in 14
different solvents shows stability constant K increases by> 104 from water to pure methanol …

Uniaxial negative thermal expansion facilitated by weak host–guest interactions

ER Engel, VJ Smith, CX Bezuidenhout… - Chemical …, 2014 - pubs.rsc.org
A nitromethane solvate of 18-crown-6 was investigated by means of variable-temperature
single-crystal X-ray diffraction in response to a report of abnormal unit cell contraction …

Crown ether-neutral molecule interactions studied by molecular mechanics, normal mode analysis, and free energy perturbation calculations. Near quantitative …

PDJ Grootenhuis, PA Kollman - Journal of the American Chemical …, 1989 - ACS Publications
We present a combined molecular mechanics, normal mode analysis, and free energy
perturbation study of the 1: 1 complexes of 18-crown-6 with malononitrile, nitromethane, and …

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X= Cl, Br, and I)

AA Bagatur'Yants, AY Freidzon, MV Alfimov… - Journal of Molecular …, 2002 - Elsevier
Density functional theory is used for molecular simulation of the electronic and geometrical
structure of 18-crown-6, its complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 …

Multiple strong hydrogen bonded supramolecular cocrystals of 18-crown-6 with 5-nitroisophthalic acid: Solvent effect and optical nonlinearities

C Balakrishnan, M Manonmani, S Sivaraman… - Journal of Molecular …, 2020 - Elsevier
Abstract Novel cocrystals of 18-crown-6 (18C6) with 5-nitroisophthalic acid (5NIPA) have
been prepared by reaction in a solution of CH 3 OH–H 2 O (2: 3, v/v) and C 2 H 5 OH–H 2 O …

Crown ether conformations in 1, 3-calix [4] arene bis (crown ethers): crystal structures of a caesium complex and solvent adducts and molecular dynamics simulations

P Thuéry, M Nierlich, JC Bryan, V Lamare… - Journal of the …, 1997 - pubs.rsc.org
The crystal structures of solvent adducts of 1, 3-calix [4] arene bis (18-crown-6) 1 and 1, 3-
calix [4] arene bis (naphtho-18-crown-6) 3 as well as the structure of the caesium complex of …

Thermoresponsive organic inclusion compounds: modification of thermal expansion behavior by simple guest replacement

ER Engel, VJ Smith, CX Bezuidenhout… - Chemistry of …, 2016 - ACS Publications
It is demonstrated that guest replacement in a series of isoskeletal organic inclusion
compounds can produce drastic changes in thermal expansion behavior. The compounds 1 …