IR/UV spectra and quantum chemical calculations of Trp–Ser: Stacking interactions between backbone and indole side-chain

2008 ◽  
Vol 10 (19) ◽  
pp. 2844 ◽  
Author(s):  
Thomas Häber ◽  
Kai Seefeld ◽  
Gernot Engler ◽  
Stefan Grimme ◽  
Karl Kleinermanns
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv Spectra ◽  
Side Chain ◽  
Stacking Interactions

Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings

2020 ◽  
Vol 22 (24) ◽  
pp. 13721-13728 ◽  
Author(s):  
Jelena P. Blagojević Filipović ◽  
Michael B. Hall ◽  
Snežana D. Zarić
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Cambridge Structural Database ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Structural Database

Stacking interactions between six-membered resonance-assisted hydrogen-bridged (RAHB) rings and C6-aromatic rings have been studied by analyzing crystal structures in the Cambridge Structural Database and performing quantum chemical calculations.

scholarly journals The kinetics and mechanism of the sulfur dioxide oxidation by the oxygen in the presence of the cobalt and nickel complexes, fixed on polymer matrix

2016 ◽  
Vol 1 (1) ◽  
pp. 65
Author(s):  
V.S. Emelyanova ◽  
K.A. Zhubanov ◽  
T.V. Shakieva ◽  
G.A. Yuldasheva
Keyword(s):  
Sulfur Dioxide ◽  
Quantum Chemical Calculations ◽  
Polymer Matrix ◽  
Sulphur Dioxide ◽  
Quantum Chemical ◽  
Nickel Complexes ◽  
Uv Spectra ◽  
Kinetics Study ◽  
Sphere Mechanism ◽  
Cobalt And Nickel

<p>Catalytic sulphur dioxide oxidation by oxygen on the cobalt and nickel complexes fixed on polyetheleneamine was investigated. On the base of kinetics study it was established that SO<sub>2</sub> and oxygen interact in inner sphere mechanism. UV-spectra and quantum-chemical calculations are presented, and on the base of them the ways of oxygen activation are discussed.</p>

scholarly journals Nitro and aminobenzimidazoles

2018 ◽  
Vol 11 (2) ◽  
pp. 182-188
Author(s):  
Viktor Milata
Keyword(s):  
Solid State ◽  
Nitro Group ◽  
Quantum Chemical Calculations ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
Uv Spectra ◽  
Amino Group ◽  
Preparation Methods ◽  
Annular Tautomerism

AbstractA summary of the preparation methods of 2 tautomeric and 4N-methylated benzimidazoles with a nitro group on the benzene ring (1–6) and with an amino group in the same positions (7–12) were summarized. Annular tautomerism of the title compounds1–12has been studied using1H,13C and15N NMR spectra in liquid and solid state (CPMAS), UV spectra and quantum chemical calculations.

scholarly journals Experimental and theoretical insights in the alkene–arene intramolecular π-stacking interaction

2016 ◽  
Vol 12 ◽  
pp. 1616-1623 ◽  
Author(s):  
Valeria Corne ◽  
Ariel M Sarotti ◽  
Carmen Ramirez de Arellano ◽  
Rolando A Spanevello ◽  
Alejandra G Suárez
Keyword(s):  
Electron Density ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Stacking Interactions ◽  
Nmr Studies ◽  
Stacking Interaction ◽  
Π Stacking ◽  
Acrylic Esters ◽  
Π Stacking Interaction

Chiral acrylic esters derived from biomass were developed as models to have a better insight in the aryl–vinyl π-stacking interactions. Quantum chemical calculations, NMR studies and experimental evidences demonstrated the presence of equilibriums of at least four different conformations: π-stacked and face-to-edge, each of them in an s-cis/s-trans conformation. The results show that the stabilization produced by the π–π interaction makes the π-stacked conformation predominant in solution and this stabilization is slightly affected by the electron density of the aromatic counterpart.

scholarly journals A Robust Supramolecular Heterosynthon Assembled by a Hydrogen Bond and a Chalcogen Bond

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1309
Author(s):  
Shaobin Miao ◽  
Yunfan Zhang ◽  
Linjie Shan ◽  
Mingyuan Xu ◽  
Jian-Ge Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Isophthalic Acid ◽  
Stacking Interactions ◽  
Chalcogen Bond ◽  
Good Agreement

The 1:1 and 2:1 cocrystals of isophthalic acid and 2,1,3-benzoselenadiazole have been successfully synthesized and resolved; the noncovalent interactions in the crystal structures have been studied in detail by quantum chemical calculations. In both of the crystal structures, isophthalic acid and 2,1,3-benzoselenadiazole are bound together by a cyclic supramolecular heterosynthon assembled by an O–H···N hydrogen bond and a N–Se···O chalcogen bond. The crystal structures of the 1:1 and 2:1 cocrystals of isophthalic acid and 2,1,3-benzoselenadiazole and the crystal structure of pure isophthalic acid are very similar, which indicates that the [COOH]···[Se−N] cyclic heterosynthon can be an effective alternative to the strong [COOH]2 cyclic homosynthon. The quantum theory of atoms in molecules further recognizes the existence of the hydrogen bond and chalcogen bond. The results of quantum chemical calculations show that the strengths of the π···π stacking interactions in the 1:1 cocrystals of isophthalic acid and 2,1,3-benzoselenadiazole are almost the same as those in the 2:1 cocrystals of isophthalic acid and 2,1,3-benzoselenadiazole, and the strengths of the [COOH]···[Se−N] cyclic heterosynthons (about 9.00 kcal/mol) are less than the strengths of the much stronger [COOH]2 cyclic homosynthons (14.00 kcal/mol). These calculated results are in good agreement with those experimentally observed, demonstrating that, although not as strong as the [COOH]2 cyclic homosynthon, the [COOH]···[Se−N] cyclic heterosynthon can also play a key role in the crystal growth and design.

scholarly journals Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

2019 ◽  
Vol 75 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Ivana S. Antonijević ◽  
Dušan P. Malenov ◽  
Michael B. Hall ◽  
Snežana D. Zarić
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Organic Conductors ◽  
Electron Donors ◽  
Cambridge Structural Database ◽  
Stacking Interactions ◽  
Structural Database ◽  
Calculated Potential Energy

Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol−1. All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.

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