scholarly journals Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4789-4796 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Computational Tool ◽  
Hydrogen Bonding Interactions ◽  
Solid State Structures

Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes 1, 2 and 3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool.

σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽  
2018 ◽  
Vol 20 (45) ◽  
pp. 7281-7292 ◽  
Author(s):  
Kousik Ghosh ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Mixed Valence ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Solid State Structures ◽  
Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

scholarly journals Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3370 ◽  
Author(s):  
Tiddo J. Mooibroek
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Interaction Energy ◽  
Weak Interaction ◽  
Systematic Evaluation ◽  
Methyl Groups ◽  
Interaction Energies ◽  
Hydrogen Bonding Interactions ◽  
Carbon Bonding

A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X–CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very weak CH hydrogen bonding interactions and is in line with the weak interaction energies calculated (≤ –1.5 kcal·mol−1) of typical charge neutral adducts such as [Me3N-CH3···OH2] (2a). The interaction energy is enhanced to ≤–5 kcal·mol−1 when X is more electron withdrawing such as in [O2N-CH3··O=Cdme] (20b) and to ≤18 kcal·mol−1 in cationic species like [Me3O+-CH3···OH2]+ (8a).

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (35) ◽  
pp. 5731-5742 ◽  
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Π Interactions ◽  
Solid State Structures ◽  
Theoretical Insight ◽  
Insight Into

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

scholarly journals Synthesis, crystal structures and spectroscopic investigation of new Cu/Schiff-base complexes

2014 ◽  
Vol 10 (8) ◽  
pp. 3068-3079
Author(s):  
Ahmed Toumi ◽  
Mohamed Rzaigui ◽  
Hichem Ben Jannet
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Copper Complexes ◽  
Spectroscopic Properties ◽  
Schiff Base Complexes ◽  
X Ray Diffraction ◽  
Neutral Complex ◽  
Schiff Base Ligands ◽  
1H And 13C Nmr ◽  
Solid State Structures

Three novel Copper complexes, [Cu(L1)2][CuCl2] (1),  [Cu(L2)Cl] (2) and [Cu2(L3)3Cl2] (3), have been prepared by reaction of CuCl with the Schiff-base ligands L1: N,N’-bis(thiophen-2-ylmethylene)-ethane-1,2-diamine, L2: N,N’-bis(1H-pyrrol-2-ylmethylene)ethane-1,2-diamine and L3: N,N’-bis(2-nitrobenzylidene)-ethane-1,2-diamine in acetonitrile. The solid-state structures of these complexes were determined by X-ray diffraction from single crystal data and characterized by 1H and 13C NMR, IR and UV/Vis spectroscopies. This study shows that (1) is an ionic complex with a Cu(I)-centered cation and an isolated linear dichlorocuprate(I) anion, (3) is a dinuclear neutral complex of Cu(I) while (2)  is a mononuclear neutral complex of Cu(II). In the three complexes, Cu is tetracordinated in different geometrical environments. The atomic arrangements and spectroscopic properties of the three complexes are reported. Complexes 1-3 exhibit, in the solid state at room temperature, photoluminescence between 320 and 550 nm.

scholarly journals H-bonded Chains and Networks: A Recurring Feature in the Solid State Structures of Manganese (III) Carboxylate Schiff Base Complexes

2013 ◽  
Vol 12 (2) ◽  
pp. 8-20
Author(s):  
Biny Sasi ◽  
Swathy S ◽  
Thampidas V S ◽  
Pike D Robert
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Single Crystal ◽  
Schiff Base Complexes ◽  
X Ray Diffraction ◽  
X Ray ◽  
Distorted Octahedral ◽  
Jahn Teller ◽  
Solid State Structures

Two new manganese(III) Schiff base complexes,  [Mn(salen)(m-NO2-C6H4CO2)(H2O)] (1) and  [Mn(msalen) (p-OH-C6H4CO2)(H2O)] (2), where H2salen = N,N'-bis(salicylidene)-1,2-diaminoethane, H2msalen = N,N'-bis (3-methoxysalicylidene)-1,2-diaminoethane were synthesized from the manganese (II) carboxylates.  Single crystal X-ray diffraction studies show that the Jahn-Teller distorted octahedral complexes are stabilized by              H-bonded chains and networks in the solid state.  

Synthesis and Solid-State Structures of Alkyl-Substituted 3-Cyano-2-pyridones

2004 ◽  
Vol 59 (10) ◽  
pp. 1121-1131 ◽  
Author(s):  
Christian B. Fischer ◽  
Kurt Polborn ◽  
Harald Steininger ◽  
Hendrik Zipse
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
External Influence ◽  
Hydrogen Bonding Interactions ◽  
Group A ◽  
Group B ◽  
Solid State Structures

AbstractA series of 3-cyano-pyridones carrying a variety of alkyl substituents at C-5 and C-6 has been synthesized and their solid-state structures have been studied. Hydrogen bonding interactions between individual pyridone molecules lead either to the formation of symmetric dimers of the R22 (8) type or to helical chains of the C(4) type. Based on known and calculated structures for the 2-pyridone parent system, the solid-state structures can be divided in two groups representing cases with little external influence on the hydrogen bonding array (group A) and those with a larger external influence (group B).

A Neutral Donor-Acceptor p-Stack: Solid-State Structures of 1 : 1 Pyromellitic Diimide-Dialkoxynaphthalene Cocrystals

1997 ◽  
Vol 50 (5) ◽  
pp. 439 ◽  
Author(s):  
Darren G. Hamilton ◽  
Daniel E. Lynch ◽  
Karl A. Byriel ◽  
Colin H. L. Kennard
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Neutral Donor ◽  
Hydrogen Bonding Interactions ◽  
Donor And Acceptor ◽  
Structural Preferences ◽  
Donor Acceptor ◽  
Covalently Linked ◽  
Solid State Structures

Pyromellitic diimide forms orange-coloured cocrystals of 1 : 1 stoichiometry with dialkoxynaphthalene derivatives. The solid-state structures of two examples are presented. The cocrystal formed with 2,6-dimethoxynaphthalene presents vertical stacks of alternating π-rich and π-deficient subunits with the long axes of the respective components approximately parallel. Investigation of the packing in the cocrystal also reveals a stabilizing array of hydrogen bonds between the components of adjacent stacks. Cocrystallization with 1,5-[2-(2-hydroxyethoxy)ethoxy]naphthalene, a derivative bearing hydroxy terminated ethyleneoxy chains, gives rise to an altered structural arrangement. Alternating donor- acceptor stacks once again dominate the structure but adopt a geometry where the long axes of the constituents are essentially perpendicular. Hydrogen-bonding interactions result in the formation of continuous non-covalently linked columns of donor and acceptor subunits by linking the terminal hydroxy functions of the naphthalene component to the imide protons. The structural preferences revealed by these solid-state analyses indicate that these complexes are useful prototypes of more complex neutral supramolecular assemblies.

Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

CrystEngComm ◽  
2015 ◽  
Vol 17 (30) ◽  
pp. 5664-5671 ◽  
Author(s):  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Michael G. B. Drew ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Functional Theory ◽  
Tridentate Schiff Base

Three copper(ii) Schiff base complexes have been synthesized and characterized. Supramolecular assemblies in the solid state are analyzed by DFT calculations.

scholarly journals New Mononuclear Mn(III) Complexes with Hydroxyl-Substituted Hexadentate Schiff Base Ligands

2021 ◽  
Vol 7 (1) ◽  
pp. 12
Author(s):  
Peng-Yu Xu ◽  
Yu-Ting Wang ◽  
Zong-Mei Yu ◽  
Yong-Hua Li ◽  
Shi Wang
Keyword(s):  
Magnetic Properties ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Crystal Structures ◽  
Schiff Base Ligand ◽  
High Spin State ◽  
Close Packing ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Hydrogen Bonding Interactions

This paper reports the syntheses, crystal structures and magnetic properties of Mn(III) hexadentate Schiff base complexes [Mn(4-OH-sal-N-1,5,8,12)]NO3(1) and [Mn(4-OH-sal-N-1,5,8,12)]ClO4(2), where (4-OH-sal-N-1,5,8,12)2− (4,4′-((1E,13E)-2,6,9,13-tetraazatetradeca-1,13-diene-1,14-diyl)bis(3-methoxyphenol) is a new hydroxyl-substituted hexadentate Schiff base ligand. The introduction of the (4-OH-sal-N-1,5,8,12)2− ligand induces more hydrogen bonding interactions, in addition to promoting the formation of intermolecular interactions among the cations. However, the close-packing structures of both complexes lead to their stabilization in the high-spin state in the temperature range of 2−300 K.

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