scholarly journals Crystal Structure and Supramolecular Architecture of Inorganic Ligand-Coordinated Salen-Type Schiff Base Complex: Insights into Halogen Bond from Theoretical Analysis and 3D Energy Framework Calculations

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 334 ◽  
Author(s):  
Qiong Wu ◽  
Jian-Chang Xiao ◽  
Cun Zhou ◽  
Jin-Rong Sun ◽  
Mei-Fen Huang ◽  
...  
Keyword(s):  
Schiff Base ◽  
Halogen Bond ◽  
Theoretical Calculations ◽  
Schiff Base Complex ◽  
Halogen Bonding ◽  
Halogen Bonds ◽  
Base Complex ◽  
3D Network ◽  
Packing Arrangement ◽  
Supramolecular Networks

To identify the effects of halogen bonding in the architecture of Schiff base complex supramolecular networks, we introduced halogenated Schiff-base 3-Br-5-Cl-salen as ligand and isolated a new salen-type manganese(III) complex [MnIII(Cl)(H2O)(3-Br-5-Cl-salen)] (1) where 3-Br-5-Cl-salen = N,N’-bis(3-bromo-5-chlorosalicylidene)-1,2-diamine. The complex was investigated in the solid-state for halogen bonds (XBs) by single crystal X-ray structure analysis. Meanwhile, theoretical calculations were carried out to rationalize the formation mechanism of different types of XBs in the complex. The analysis result of electronic structure of the halogen bonds indicated that the chlorine atom coordinated to the Mn(III) center possesses the most negative potential and acts as anionic XB acceptor (electron donor) to the adjacent substituted halogens on the ligand, meanwhile the intermolecular Mn-Cl···X-C halogen bonding plays a significant role in directing the packing arrangement of adjacent molecules and linking the 2D layers into a 3D network. In order to verify the above results and acquire detailed information, the title complex was further analyzed by using the Hirshfeld surface analyses.

Origin of SMM behaviour in an asymmetric Er(iii) Schiff base complex: a combined experimental and theoretical study

2015 ◽  
Vol 51 (28) ◽  
pp. 6137-6140 ◽  
Author(s):  
Chinmoy Das ◽  
Apoorva Upadhyay ◽  
Shefali Vaidya ◽  
Saurabh Kumar Singh ◽  
Gopalan Rajaraman ◽  
...  
Keyword(s):  
Schiff Base ◽  
Barrier Height ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Schiff Base Complex ◽  
Dipolar Interaction ◽  
Ligand Field ◽  
Base Complex

The importance of ligand field and origin of SMM behaviour of an asymmetric [ErIII(HL)2(NO3)3] complex investigated in detail which is strongly supported by theoretical calculations. Dipolar interaction in 1 significantly reduced upon dilution which increases the barrier height to 51.5 K.

scholarly journals Halogen Bonds in 2,5-Dihalopyridine-Copper(I) Halide Coordination Polymers

Materials ◽  
2019 ◽  
Vol 12 (20) ◽  
pp. 3305 ◽  
Author(s):  
Carolina von Essen ◽  
Kari Rissanen ◽  
Rakesh Puttreddy
Keyword(s):  
Coordination Polymers ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Halide Ions ◽  
Halogen Bonds ◽  
Discrete Structure ◽  
Electronic Effects ◽  
X Ray Diffraction ◽  
X Ray ◽  
Supramolecular Networks

Two series of 2,5-dihalopyridine-Cu(I)A (A = I, Br) complexes based on 2-X-5-iodopyridine and 2-X-5-bromopyridine (X = F, Cl, Br and I) are characterized by using single-crystal X-ray diffraction analysis to examine the nature of C2−X2···A–Cu and C5−X5···A–Cu halogen bonds. The reaction of the 2,5-dihalopyridines and Cu(I) salts allows the synthesis of eight 1-D coordination polymers and a discrete structure. The resulting Cu(I)-complexes are linked by C−X···A–Cu halogen bonds forming 3-D supramolecular networks. The C−X···A–Cu halogen bonds formed between halopyridine ligands and copper(I)-bound halide ions are stronger than C−X···X’–C interactions between two 2,5-dihalopyridine ligands. The C5−I5···I–Cu and C5−Br5···Br–Cu halogens bonds are shorter for C2-fluorine than C2-chlorine due to the greater electron-withdrawing power of fluorine. In 2,5-diiodopyridine-Cu(I)Br complex, the shorter C2−I2···Br–Cu [3.473(5) Å] distances are due to the combined polarization of C2-iodine by C2−I2···Cu interactions and para-electronic effects offered by the C5-iodine, whilst the long halogen bond contacts for C5−I5···Br–Cu [3.537(5) Å] are indicative that C2-iodine has a less para-electronic influence on the C5-iodine. In 2-fluoro-5-X-pyridine-Cu(I) complexes, the C2-fluorine is halogen bond passive, while the other C2-halogens in 2,5-dihalopyridine-Cu(I), including C2-chlorine, participate in halogen bonding interactions.

A trinuclear nickel(ii) Schiff base complex with phenoxido- and acetato-bridges: combined experimental and theoretical magneto-structural correlation

2021 ◽  
Vol 50 (6) ◽  
pp. 2200-2209
Author(s):  
Santarupa Thakurta ◽  
Monami Maiti ◽  
Ray J. Butcher ◽  
Carlos J. Gómez-García ◽  
Arshak A. Tsaturyan
Keyword(s):  
Schiff Base ◽  
Magnetic Measurements ◽  
Theoretical Calculations ◽  
Schiff Base Complex ◽  
Base Complex ◽  
Structural Correlation

A new Ni(ii) trimer with single-phenoxido and acetato bridges has been prepared and structurally characterized. Magnetic measurements and theoretical calculations allow to establish a magneto-structural correlation for this kind of bridges.

Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2)

2020 ◽  
Vol 235 (12) ◽  
pp. 599-607
Author(s):  
Yury V. Torubaev ◽  
Ivan V. Skabitsky
Keyword(s):  
Complex I ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Planar Geometry ◽  
Halogen Bonds ◽  
3D Network ◽  
Π Complex ◽  
Complex Crystals

Abstract1,2-trans-diiodo-ethene (C2H2I2) – is an overlooked halogen bond donor, which demonstrate the distinct similarity of the geometry and directionality of I···I halogen bonds around the iodine atoms in its native and CpMn(CO)2(C2H2I2) π-complex crystals. Distortion of the planar geometry of C2H2I2 upon the π-coordination result the distortion of the native planar layered geometry of C2H2I2, so that [CpMn(CO)2](π-C2H2I2) features more complex I···I XB assisted 3D network. Unusual structural parallels between the native C2H2I2 crystals and solid iodine are discussed.

A mixed phenoxo and end-on azide bridged dinuclear copper(ii) Schiff base complex: synthesis, structure, magnetic characterization and DFT study

2018 ◽  
Vol 42 (16) ◽  
pp. 13512-13519 ◽  
Author(s):  
Samim Khan ◽  
Santiago Herrero ◽  
Rodrigo González-Prieto ◽  
Michael. G. B. Drew ◽  
Snehasis Banerjee ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Schiff Base ◽  
Theoretical Calculations ◽  
Schiff Base Complex ◽  
Dft Study ◽  
Magnetic Characterization ◽  
Base Complex ◽  
Dinuclear Copper

The magnetic properties of a dinuclear copper(ii) Schiff base complex with dissimilar bridges have been investigated through some theoretical calculations (DFT) using suitable modeled structures.

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