scholarly journals Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

2018 ◽  
Vol 211 ◽  
pp. 383-399 ◽  
Author(s):  
David P. McMahon ◽  
Andrew Stephenson ◽  
Samantha Y. Chong ◽  
Marc A. Little ◽  
James T. A. Jones ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Solvent Effects ◽  
Computational Modelling ◽  
Computational Approach ◽  
Effect Of Solvent

A computational approach has been developed to assess the effect of solvent stabilisation on the predicted crystal structures of a porous organic cage.

scholarly journals Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions

2020 ◽  
Vol 11 (17) ◽  
pp. 4456-4466 ◽  
Author(s):  
Mark D. Driver ◽  
Mark J. Williamson ◽  
Joanne L. Cook ◽  
Christopher A. Hunter
Keyword(s):  
Free Energy ◽  
Solvent Effects ◽  
Functional Group ◽  
Group Interaction ◽  
General Treatment ◽  
Effect Of Solvent ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Quantitative Tool

Functional group interaction profiles are a quantitative tool for predicting the effect of solvent on the free energy changes associated with non-covalent interactions.

Naphthylimido-Substituted Hexamolybdate:  Preparation, Crystal Structures, Solvent Effects, and Optical Properties of Three Polymorphs

2007 ◽  
Vol 46 (12) ◽  
pp. 4960-4967 ◽  
Author(s):  
Jian Hao ◽  
Laurent Ruhlmann ◽  
Yulin Zhu ◽  
Qiang Li ◽  
Yongge Wei
Keyword(s):  
Optical Properties ◽  
Crystal Structures ◽  
Solvent Effects

Solvent effects in infrared spectroscopy a computational approach

1996 ◽  
Vol 89 (5) ◽  
pp. 1521-1529 ◽  
Author(s):  
JEAN LOUIS RIVAIL DANIEL RINALDI VA
Keyword(s):  
Infrared Spectroscopy ◽  
Solvent Effects ◽  
Computational Approach

The Effect of Solvent on Isomer Formation. Synthesis and Crystal Structures of CdII Complexes with 3-Nitrobenzoate and Thiourea

2002 ◽  
Vol 55 (9) ◽  
pp. 611 ◽  
Author(s):  
S.-L. Zheng ◽  
W. Li ◽  
G. Yang ◽  
X.-M. Chen ◽  
H.-G. Zhu ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Crystal Structures ◽  
The Other ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Crystal Forms ◽  
Space Group ◽  
Water Solutions ◽  
Effect Of Solvent ◽  
Carboxylate Shift

Two crystal forms of bis(3-nitrobenzoato)bis(thiourea)cadmium(II) were obtained by the reaction of Cd(NO3)2�4H2O, 3-nitrobenzoate (mNA) and thiourea (TU) from ethanol and water solutions, respectively. One is cube-shaped and crystallizes in the orthorhombic space group Pbca and consists of discrete mononuclear molecules of bis(3-nitrobenzoato-O,O�)bis(thiourea)cadmium(II) (1). The other form is needle shaped and crystallizes in the triclinic space group P1–.It is comprised of discrete molecules of bis(3-nitrobenzoato-O,O�)bis(thiourea)cadmium(II) (2) and (3-nitrobenzoato-O,O�)(3-nitrobenzoato-O)bis(thiourea)cadmium(II) (3). (1), (2) and (3) are isomers, in which (1) may be regarded as a structural intermediate between (2) and (3) in the 'carboxylate shift' process. The formation of these isomers may be influenced by the solvent effect.

Two solvent-induced porous hydrogen-bonded organic frameworks: solvent effects on structures and functionalities

2017 ◽  
Vol 53 (81) ◽  
pp. 11150-11153 ◽  
Author(s):  
Hailong Wang ◽  
Zongbi Bao ◽  
Hui Wu ◽  
Rui-Biao Lin ◽  
Wei Zhou ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Solvent Effects ◽  
Gas Sorption ◽  
Fluorescence Sensing ◽  
Sensing Applications ◽  
Hydrogen Bonded

The synthesis, crystal structures, gas sorption behaviours and fluorescence sensing applications of two HOFs have been systematically investigated to elucidate the solvent effects on their structures and functionalities.

scholarly journals Acid and Solvent Effects on the Regioselectivity of Minisci-Type Addition to Quinolines Using Amino Acid Derived Redox Active Esters

Synlett ◽  
2020 ◽  
Author(s):  
Robert J. Phipps ◽  
Barbara W. Hadrys
Keyword(s):  
Amino Acid ◽  
Solvent Effects ◽  
Heterocyclic Compounds ◽  
Acid Catalyst ◽  
Important Class ◽  
Alkyl Radicals ◽  
Active Esters ◽  
Effect Of Solvent ◽  
Redox Active ◽  
Direct Functionalization

Minisci-type reactions comprise an important class of reactions for the direct functionalization of basic heterocyclic compounds. On certain heterocycles, such as quinolines, Minisci-type reactions face a regioselectivity choice which often results in mixtures of regioisomers at the C2 and C4 positions, limiting utility. We present a study of the effect of solvent and Brønsted acid catalyst on regioselectivity in the addition of N-acetyl-substituted, α-amino alkyl radicals to quinolines. By tuning the solvent and acid combination we identify conditions that strongly favour C2 and strongly favour C4 and present a small scope of compatible substrates.

Two Supramolecular Nickel(II) Complexes: Syntheses, Crystal Structures and Solvent Effects

2012 ◽  
Vol 638 (9) ◽  
pp. 1370-1377 ◽  
Author(s):  
Wen-Kui Dong ◽  
Yin-Xia Sun ◽  
Guo-Hua Liu ◽  
Li Li ◽  
Xiu-Yan Dong ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Solvent Effects
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