scholarly journals Iron(II) Complexes with Boron Cluster Anion [B10Cl10]2-: Intermolecular Interactions according to35Cl NQR Spectroscopy and X-ray Diffraction

2017 ◽  
Vol 643 (23) ◽  
pp. 1939-1947 ◽  
Author(s):  
Eleonora A. Kravchenko ◽  
Andrei. A. Gippius ◽  
Irina N. Polyakova† ◽  
Varvara V. Avdeeva ◽  
Elena A. Malinina ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Cluster Anion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Boron Cluster ◽  
Boron Cluster Anion

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals

2015 ◽  
Vol 71 (3) ◽  
pp. 285-292 ◽  
Author(s):  
M. Rajasekar ◽  
K. Muthu ◽  
A. Aditya Prasad ◽  
R. Agilandeshwari ◽  
SP Meenakshisundaram
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Second Harmonic ◽  
Morphological Changes ◽  
Strong Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters

Single crystals of molybdenum-incorporated tris(thiourea)zinc(II) sulfate (MoZTS) are grown by the slow evaporation solution growth technique. Crystal composition as determined by single-crystal X-ray diffraction analysis reveals that it belongs to the orthorhombic system with space groupPca21and cell parametersa= 11.153 (2),b= 7.7691 (14),c= 15.408 (3) Å,V= 1335.14 (4) Å3andZ= 4. The surface morphological changes are studied by scanning electron microscopy. The vibrational patterns in FT–IR are used to identify the functional group and TGA/DTA (thermogravimetric analysis/differential thermal analysis) indicates the stability of the material. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis and the simulated X-ray diffraction (XRD) closely matches the experimental one with varied intensity patterns. The band gap energy is estimated using diffuse reflectance data by the application of the Kubelka–Munk algorithm. The relative second harmonic generation (SHG) efficiency measurements reveal that MoZTS has an efficiency comparable to that of tris(thiourea)zinc(II) sulfate (ZTS). Hirshfeld surfaces were derived using single-crystal X-ray diffraction data. Investigation of the intermolecular interactions and crystal packingviaHirshfeld surface analysis reveal that the close contacts are associated with strong interactions. Intermolecular interactions as revealed by the fingerprint plot and close packing could be the possible reasons for facile charge transfer leading to SHG activity.

Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides

2018 ◽  
Vol 233 (9-10) ◽  
pp. 641-648 ◽  
Author(s):  
Mark A. Spackman
Keyword(s):  
Intermolecular Interactions ◽  
Cyclic Ethers ◽  
Interaction Energies ◽  
X Ray Diffraction ◽  
Weakly Bound ◽  
X Ray ◽  
Experimental Interaction ◽  
Lattice Energies ◽  
Experimental Electron Density ◽  
Careful Investigation

Abstract CE-B3LYP model energies are used to investigate intermolecular interactions in crystals of the relatively weakly bound cyclic ethers, as well as a number of substituted epoxides that have been the focus of high-quality experimental electron density studies. This approach readily provides a complete picture of all intermolecular interactions in these molecular crystals, and CE-B3LYP lattice energies for the unsubstituted cyclic ethers are in excellent agreement with available thermodynamic data. When compared with the outcomes of multipole modelling of X-ray diffraction data, these results suggest that experimental interaction energies are typically underestimated and, contrarily, experimental lattice energies are typically overestimated. These observations deserve careful investigation.

Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative

2019 ◽  
Vol 75 (4) ◽  
pp. 451-461 ◽  
Author(s):  
Avantika Hasija ◽  
Deepak Chopra
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Crystallization Process ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Dispersion Energy ◽  
Torsion Angles ◽  
X Ray ◽  
Electrostatic Contribution ◽  
Distinguished Contribution

The concomitant occurrence of dimorphs of diphenyl (3,4-difluorophenyl)phosphoramidate, C18H14F2NO3P, was observed via a solution-mediated crystallization process with variation in the symmetry-free molecules (Z′). The existence of two forms, i.e. Form I (block, Z′ = 1) and Form II (needle, Z′ = 2), was characterized by single-crystal X-ray diffraction, differential scanning calorimetry and powder X-ray diffraction. Furthermore, a quantitative analysis of the energetics of the different intermolecular interactions was carried out via the energy decomposition method (PIXEL), which corroborates with inputs from the energy framework and looks at the topology of the various intermolecular interactions present in both forms. The unequivocally distinguished contribution of strong N—H...O hydrogen bonds along with other interactions, such as C—H...O, C—H...F, π–π and C—H...π, mapped on the Hirshfeld surface is depicted by two-dimensional fingerprint plots. Apart from the major electrostatic contribution from N—H...O hydrogen bonds, the crystal structures are stabilized by contributions from the dispersion energy. The closely related melting points and opposite trends in the calculated lattice energies are interesting to investigate with respect to the thermodynamic stability of the observed dimorphs. The significant variation in the torsion angles in both forms helps in classifying them in the category of conformational polymorphs.

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study

2016 ◽  
Vol 72 (5) ◽  
pp. 775-786 ◽  
Author(s):  
Chinnasamy Kalaiarasi ◽  
Mysore S Pavan ◽  
Poomani Kumaradhas
Keyword(s):  
Electron Density ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Theoretical Calculations ◽  
Topological Analysis ◽  
X Ray Diffraction ◽  
Topological Characterization ◽  
Data Set ◽  
X Ray ◽  
Charge Concentration

An experimental charge density distribution of 2-nitroimidazole was determined from high-resolution X-ray diffraction and the Hansen–Coppens multipole model. The 2-nitroimidazole compound was crystallized and a high-angle X-ray diffraction intensity data set has been collected at low temperature (110 K). The structure was solved and further, an aspherical multipole model refinement was performed up to octapole level; the results were used to determine the structure, bond topological and electrostatic properties of the molecule. In the crystal, the molecule exhibits a planar structure and forms weak and strong intermolecular hydrogen-bonding interactions with the neighbouring molecules. The Hirshfeld surface of the molecule was plotted, which explores different types of intermolecular interactions and their strength. The topological analysis of electron density at the bond critical points (b.c.p.) of the molecule was performed, from that the electron density ρbcp(r) and the Laplacian of electron density ∇2ρbcp(r) at the b.c.p.s of the molecule have been determined; these parameters show the charge concentration/depletion of the nitroimidazole bonds in the crystal. The electrostatic parameters like atomic charges and the dipole moment of the molecule were calculated. The electrostatic potential surface of the molecule has been plotted, and it displays a large electronegative region around the nitro group. All the experimental results were compared with the corresponding theoretical calculations performed usingCRYSTAL09.

Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies

2020 ◽  
Vol 76 (3) ◽  
pp. 417-426 ◽  
Author(s):  
Reza Kia ◽  
Azadeh Kalaghchi
Keyword(s):  
Intermolecular Interactions ◽  
Density Functional ◽  
Metal Carbonyl ◽  
Lone Pair ◽  
Carbonyl Complexes ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Covalent Interaction ◽  
Metal Carbonyl Complexes

A series of new chlorido-tricarbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis(2,4-dimethylbenzene)-1,4-diazabutadiene (L1), N,N′-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L2), N,N′-bis(2,4,6-trimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L3) and N,N′-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra- and intermolecular interactions in the complexes, respectively. The most important studied interactions in these metal carbonyl complexes are n→π*, n→σ* and π→π*. Among complexes 1–4, only 2 shows interesting intermolecular n→π* interactions due to lp(C[triple-bond]O)...π* and lp(Cl)...π* (lp = lone pair) contacts.

The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas

2021 ◽  
Vol 77 (1) ◽  
pp. 11-19
Author(s):  
Damian Rosiak ◽  
Andrzej Okuniewski ◽  
Jarosław Chojnacki
Keyword(s):  
Intermolecular Interactions ◽  
Phenyl Ring ◽  
Benzoyl Chloride ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
C Nmr

By the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural and conformational features of the compounds have been analyzed using X-ray diffraction and theoretical calculations. The novel compounds were characterized by solid-state IR and 1H/13C NMR spectroscopy. The conformations and intermolecular interactions, such as hydrogen bonds, π–π and S(6)...π stacking, and X...O (X = I or Br), I...S and I...π, have been examined and rationalized, together with four analogous compounds described previously in the literature. The set of nine compounds was chosen to examine how a change of the halogen atom and its position on the phenyl ring affects the molecular and crystal structures.

scholarly journals A 1:1 energetic co-crystal formed between trinitrotoluene and 2,3-diaminotoluene

2018 ◽  
Vol 37 (1) ◽  
pp. 61 ◽  
Author(s):  
Nilgun Sen
Keyword(s):  
Single Crystal ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Main Mechanism ◽  
Oxygen Balance ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fingerprint Plots ◽  
Hirshfeld Surfaces ◽  
Π Stacking

A 1:1 co-crystal of trinitrotoluene (TNT) and 2,3-diaminotoluene was prepared by solvent evapo- ration, and the structure of the co-crystal was determined by single-crystal and powder X-ray diffraction. The results indicate that the main mechanism of co-crystallization originates from the intermolecular hy- drogen bonding (amino-nitro) and π-π stacking. We also examined the Hirshfeld surfaces and associated fingerprint plots of the co-crystal and reveal that the structures are stabilized by H…H, O–H, O…O and C…C (π-π) intermolecular interactions. We analyzed the crystal packing and show its influence upon im- pact sensitivity. The results highlight that co-crystallization is an effective way to modify the sensitivity, oxygen balance and density of explosives. 

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