Search results for "stacking interactions"

showing 7 items of 7 documents

Stacking of Sterically Congested Trifluoromethylated Aromatics in their Crystals – The Role of Weak F···π or F···F Contacts

2020

European journal of organic chemistry : EurJOC 2020(38), 6073-6077 (2020). doi:10.1002/ejoc.202001008

Steric effectsaromaattiset yhdisteetChemistryOrganic ChemistryStackingstacking interactionskiteet540fluoriCrystallographyddc:540solid-state structurescrystalssupramolekulaarinen kemiafluorinated compoundsPhysical and Theoretical Chemistryröntgenkristallografiatrifluoromethyl substituents
researchProduct

B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double…

2013

actions of the sugar-phosphate skeleton with water; (6) hydrophobic interactions of the DNA cylindrical core, made up by the hydrogen-bonded and stacked nitrogen bases, with the water solvent. Recently, there has been increasing effort in developing and applying quantum chemical methods able to reproduce the structure of native B-DNA and to correctly describe the energy involved in the intrastrand and interstrand noncovalent interactions between the nucleotide monomers. This topic has been approached by both wave function methods and density functional theory. [2] Water solvent and sodium counterions also play an important role in the formation and relative stabilization of the double-helic…

chemistry.chemical_classificationStereochemistryChemistryBase pairHydrogen bondStackingGeneral ChemistryCrystal structureFull Papersstacking interactionsNucleobaseHydrophobic effectCrystallographyDNA structuresSettore CHIM/03 - Chimica Generale E Inorganicadensity functional calculationshydrogen bondsNon-covalent interactionsDNA DFT calculations structure stabilityDensity functional theoryWatson–Crick base pairsTheoretical ChemistryGeneralLiterature_REFERENCE(e.g.dictionariesencyclopediasglossaries)
researchProduct

Tunable Spin-Crossover Behavior of the Hofmann-like Network {Fe(bpac)[Pt(CN) 4 ]} through Host-Guest Chemistry

2013

A study of the spin-crossover (SCO) behavior of the tridimensional porous coordination polymer {Fe(bpac)[Pt(CN)4]} (bpac=bis(4-pyridyl) acetylene) on adsorption of different mono- and polyhalobenzene guest molecules is presented. The resolution of the crystal structure of {Fe(bpac)[Pt(CN) 4]}A?G (G=1,2,4-trichlorobenzene) shows preferential guest sites establishing I?A?A?A?I? stacking interactions with the host framework. These host-guest interactions may explain the relationship between the modification of the SCO behavior and both the chemical nature of the guest molecule (electronic factors) and the number of adsorbed molecules (steric factors). Copyright © 2013 WILEY-VCH Verlag GmbH & …

Steric effectsclathrates010405 organic chemistryCoordination polymerStereochemistryOrganic Chemistryhost–guest systemsStackingGeneral ChemistryCrystal structure010402 general chemistrystacking interactions01 natural sciencesCatalysis0104 chemical scienceschemistry.chemical_compoundCrystallographymetal–organic frameworkschemistryspin crossoverSpin crossoverMoleculeMetal-organic framework[CHIM.COOR]Chemical Sciences/Coordination chemistryHost–guest chemistry
researchProduct

Crystal structure of 2-hy­droxy­imino-2-(pyridin-2-yl)-N'-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

2014

The mol­ecule of the title compound is approximately planar with the planes of the two pyridine rings inclined to one another by 5.51 (7)°. In the crystal, mol­ecules are linked by bifurcated O—H⋯(O,N) hydrogen bonds, forming inversion dimers, which are in turn linked via C—H⋯O and C—H⋯N hydrogen bonds, forming sheets lying parallel to (502).

crystal structureacetohydrazidehy­droxy­iminoStackingpyridylethylideneCrystal structureRing (chemistry)Research CommunicationsCrystalchemistry.chemical_compoundAmideπ–π stacking interactionsPyridineGeneral Materials Scienceta116CrystallographyChemistryHydrogen bondGeneral ChemistryCondensed Matter PhysicsOximehydrogen bondingCrystallographyQD901-999π–π stacking inter­actionshydroxyiminopyridyl­ethyl­ideneActa Crystallographica Section E : Structure Reports Online
researchProduct

Crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

2015

In the crystal, pairs of centrosymmetrically related mol­ecules are linked into dimers via N—H⋯O hydrogen bonds, forming (8) ring motifs. The dimers are connected via C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network·Semi-empirical mol­ecular orbital calculations were carried out using the AM1 method.

crystal structureHydrogen bondCyclohexane conformationStackingpi-pi stacking interactionsGeneral ChemistryCrystal structureDihedral anglehydrogen bondingCondensed Matter PhysicsRing (chemistry)Research Communicationslcsh:ChemistryCrystalchemistry.chemical_compoundCrystallographylcsh:QD1-999chemistryπ–π stacking interactionsMorpholineGeneral Materials Sciencepyridazinone derivativeπ–π stacking inter­actions
researchProduct

catena-Poly[[diaquabis[1,4-bis(pyridin-4-yl)buta-1,3-diyne-κN]iron(II)]-μ-cyanido-κ2N:C-[dicyanido-κ2C-platinum(II)]-μ-cyanido-κ2C:N]

2017

The molecular structure of the title compound, [FePt(CN)4(C14H8N2)2(H2O)2]n, consists of one-dimensional polymeric [–Fe–NC–Pt(CN)2–CN–]∞chains. Two water molecules and two monodentate 1,4-bis(pyridin-4-yl)buta-1,3-diyne (bpb) ligand molecules complete the octahedral coordination sphere of the FeIIatoms. The Fe—N(py) bond length (py is pyridine) is 2.2700 (15) Å, Fe—N(cyanide) is 2.1185 (16) Å and the Fe—O distance is 2.1275 (14) Å. The water molecules are hydrogen bonded to either bpb ligands or cyanide groups of the planar [Pt(CN)4]2−anion of adjacent polymeric chains. These O—H...N hydrogen bonds, in conjunction with offset and tilted π–π stacking interactions between bpb ligands and cyan…

crystal structureCoordination sphereDenticityLigandHydrogen bondStereochemistryCyanideCrystal structurebitopic bpb ligandhydrogen bonding010402 general chemistry010403 inorganic & nuclear chemistry01 natural sciencesMedicinal chemistry0104 chemical sciencesBond lengthchemistry.chemical_compoundchemistryπ–π stacking interactionsPyridinelcsh:QD901-999lcsh:CrystallographyIUCrData
researchProduct

Intercalation of daunomycin into stacked DNA base pairs. DFT study of an anticancer drug

2008

We have computationally studied the intercalation of the antitumor drug daunomycin into six stacks of Watson-Crick DNA base pairs i.e., AT-AT, AT-TA, GC-AT, CG-TA, GC-GC, GC-CG) using density functional theory (DFT). The proton affinity of the DNA intercalater daunomycin in water was computed to be 159.2 kcal/mol at BP86/TZ2P, which is in line with the experimental observation that daunomycin is protonated under physiological conditions. The intercalation interaction of protonated daunomycin with two stacked DNA base pairs was studied through a hybrid approach in which intercalation is treated at LDA/TZP while the molecular structure of daunomycin and hydrogen-bonded Watson-Crick pairs is c…

Models MolecularBase pairStereochemistryIntercalation (chemistry)Stacking/dk/atira/pure/sustainabledevelopmentgoals/clean_water_and_sanitationNucleobaseSDG 3 - Good Health and Well-beingStructural BiologyIntercalationMoleculeBase PairingMolecular BiologyAntibiotics AntineoplasticHydrogen bondChemistryDaunorubicinWaterHydrogen BondingDaunomycinDNAGeneral MedicineStacking interactionsSettore CHIM/08 - Chimica FarmaceuticaIntercalating AgentsNucleobaseCrystallographyModels ChemicalSettore CHIM/03 - Chimica Generale E Inorganica/dk/atira/pure/sustainabledevelopmentgoals/good_health_and_well_beingNucleic Acid ConformationThermodynamicsProton affinityDensity functional theoryBond energyDensity functional calculationSDG 6 - Clean Water and Sanitation
researchProduct