scholarly journals Exploration of Weak Interactions in Penta-Substituted Cyclohexanol: Crystal Structure and DFT study

2021 ◽  
Vol 1 (1) ◽  
pp. 1-11
Author(s):  
Sudipta Pathak ◽  
◽  
Shibashis Halder ◽  
Malay Dolai ◽  
Saugata Konar ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Weak Interactions ◽  
Geometry Optimization ◽  
Solvent Mixture ◽  
Dft Study ◽  
Supramolecular Framework ◽  
X Ray ◽  
Bonding Interaction ◽  
Non Covalent Interactions ◽  
Covalent Interactions

During attempts to produce penta-substituted cyclohexanol involving weak interactions, we have crystallized A [where, A = (1S,2S,3R,4S,6S)-2,6-bis(4-bromrophenyl)-4-hydroxy-4-(pyridin- 2-yl)cyclohexane-1,3-diyl)-bis(pyridin-2-ylmethanone)] in DMF-water (1 : 1) solvent mixture with the P-1 space group. Interestingly, in this class of compound, weak interactions have not been explored elaborately in the literature. Herein, we have investigated various types of weak interactions like π · · · π interaction, C–H · · · π interaction, Br· · · Br interaction and H-bonding interaction. These types of non-covalent interactions attribute to the supramolecular framework in the crystal packing of the studied molecule. In addition, the composition of the organic molecule A is confirmed from Single crystal X-ray structure and then performed the theoretical geometry optimization (DFT study) on it.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

Molecular structure, covalent and non-covalent interactions of an oxaborol derivative (L-PRO2F3PBA): FTIR, X-ray diffraction and QTAIM approach

2021 ◽  
pp. 130911
Author(s):  
Ofelia Hernández-Negrete ◽  
Rogerio R. Sotelo-Mundo ◽  
Hilda E. Esparza-Ponce ◽  
Javier Hernández-Paredes
Keyword(s):  
Molecular Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Phosphorus Kβ X-Ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules in situ

2021 ◽  
Author(s):  
Zachary Mathe ◽  
Olivia McCubbin Stepanic ◽  
Sergey Peredkov ◽  
Serena DeBeer
Keyword(s):  
Nucleic Acids ◽  
Emission Spectroscopy ◽  
Adenine Nucleotides ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Phosphate Groups

Phosphorus is ubiquitous in biochemistry, found in the phosphate groups of nucleic acids and the energy-transferring system of adenine nucleotides (e.g. ATP). Kβ X-ray emission spectroscopy (XES) at phosphorus has...

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

scholarly journals Thermal solid-state Z/E isomerization of 2-alkylidene-4-oxothiazolidines: Effects of non-covalent interactions

2011 ◽  
Vol 76 (3) ◽  
pp. 317-328 ◽  
Author(s):  
Zdravko Dzambaski ◽  
Milovan Stojanovic ◽  
Marija Baranac-Stojanovic ◽  
Dragica Minic ◽  
Rade Markovic
Keyword(s):  
Solid State ◽  
1H Nmr Spectroscopy ◽  
Amorphous State ◽  
Intramolecular Hydrogen Bonding ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Configurational Isomerization ◽  
Non Covalent Interactions ◽  
Intramolecular Hydrogen ◽  
Covalent Interactions

Configurational isomerization of stereo-defined 5-substituted and unsubstituted 2-alkylidene-4-oxothiazolidines 1 in the solid state, giving the Z/E mixtures in various ratios, was investigated by 1H-NMR spectroscopy, X-ray powder crystallography and differential scanning calorimetry (DSC). The Z/E composition can be rationalized in terms of non-covalent interactions, involving intermolecular and intramolecular hydrogen bonding and directional non-bonded 1,5-type S...O interactions. X-Ray powder crystallography, using selected crystalline (Z)-4- oxothiazolidine substrates, revealed transformation to the amorphous state during the irreversible Z ? E process. A correlation between previous results on the Z/E isomerization in solution and now in the solid state was established.

Synthesis, structural properties and reactivity of ruthenocene-based pincer Pd(ii) tetrahydroborate

2019 ◽  
Vol 48 (33) ◽  
pp. 12720-12729 ◽  
Author(s):  
Sergey V. Safronov ◽  
Evgenii I. Gutsul ◽  
Igor E. Golub ◽  
Fedor M. Dolgushin ◽  
Yulia V. Nelubina ◽  
...  
Keyword(s):  
Structural Properties ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Active Intermediates ◽  
Covalent Interactions ◽  
Bonded Complexes

Non-covalent interactions determine the structure, crystal packing and reactivity of isolated ruthenocene-based pincer Pd(ii) complexes. Bifurcate dihydrogen-bonded complexes are active intermediates of tetrahydroborate alcoholysis.

scholarly journals Syntheses and characterization of three diphenyl phosphate based Cu(II) complexes and the effect of non-covalent interactions on their supramolecular framework

2016 ◽  
Vol 128 (12) ◽  
pp. 1861-1869 ◽  
Author(s):  
DILIP KUMAR MAITY ◽  
FAZLE HAQUE ◽  
BASUDEB DUTTA ◽  
BISWAJIT BHATTACHARYA ◽  
DEBAJYOTI GHOSHAL
Keyword(s):  
Supramolecular Framework ◽  
Non Covalent Interactions ◽  
Diphenyl Phosphate ◽  
Covalent Interactions

Second-order nonlinear optical properties of eight-membered centrosymmetric cyclic borasiloxanes

2019 ◽  
Vol 43 (27) ◽  
pp. 10948-10958
Author(s):  
Mohan Gopalakrishnan ◽  
Thamodharan Viswanathan ◽  
Ezhumalai David ◽  
Krishnan Thirumoorthy ◽  
Nattamai S. P. Bhuvanesh ◽  
...  
Keyword(s):  
Optical Properties ◽  
Silicon Atom ◽  
Nonlinear Optical ◽  
Crystal Packing ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Strong Electron ◽  
Non Covalent Interactions ◽  
Electron Withdrawing Group ◽  
Covalent Interactions

SHG efficiencies of eight-membered centrosymmetric cyclic borasiloxanes arise form distorted silicon atom, strong electron withdrawing group and non-covalent interactions in crystal packing.

Crystallization-induced dynamic resolution and analysis of the non-covalent interactions in the crystal packing of peptide–biphenyl hybrids

CrystEngComm ◽  
2004 ◽  
Vol 6 (83) ◽  
pp. 512-521 ◽  
Author(s):  
Bernardo Herradón ◽  
Ana Montero ◽  
Enrique Mann ◽  
Miguel A. Maestro
Keyword(s):  
Crystal Packing ◽  
Dynamic Resolution ◽  
Non Covalent Interactions ◽  
Covalent Interactions
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