The Geometry Structures and IR Properties of the Urea-Based Derivation Functional Molecular Materials Used for the Chlorine Anion Recognition

2013 ◽  
Vol 634-638 ◽  
pp. 37-41
Author(s):  
Kun Yuan ◽  
Yuan Cheng Zhu ◽  
Yan Zhi Liu ◽  
Hui An Tang
Keyword(s):  
Density Function ◽  
Vibrational Frequency ◽  
Halogen Bond ◽  
Anion Recognition ◽  
Recognition System ◽  
Red Shift ◽  
Potential Shift ◽  
Chlorine Anion ◽  
B3lyp Method ◽  
Materials Used

The geometry structures and IR properties of the non-involving fluorine (A) and involving fluorine (B) urea-based derivation receptors used recognition for chlorine anion (Cl-) was investigated by using the density function Becke, three-parameter, Lee-Yang-Parr (B3LYP) method. The involving fluorine urea-based derivation receptor (B) presents a better recognition capable for the Cl-. In the A…Cl- recognition system, the stretch vibrational frequency of the N-H bond presents an obvious red-shift, and the red-shift value higher than 12.4 cm-1, moreover, the IR intensity increased from 8.26 km•mol-1 of the monomer to 312.12km•mol-1 of the recognition system. However, as for the C-I bonds of the halogen bond donors of the receptor molecules A and B, their stretch vibrational frequencies present the different potential shift.

NBO Analysis the Chlorine Anion Recognition Mechanism of the Urea-Based Involving Iodine and Fluorine Derivation Functional Molecular Material

2013 ◽  
Vol 634-638 ◽  
pp. 15-19
Author(s):  
Yan Zhi Liu ◽  
Yan Liu ◽  
Kun Yuan ◽  
Yuan Cheng Zhu
Keyword(s):  
Hydrogen Bonds ◽  
Anion Recognition ◽  
Blue Shift ◽  
Nbo Analysis ◽  
Basis Set ◽  
Halogen Bonds ◽  
Orbital Theory ◽  
Recognition Mechanism ◽  
Chlorine Anion ◽  
B3lyp Method

The recognition mechanism of the urea-based non-involving fluorine (A) and involving fluorine (B) derivation receptors for the chlorine anion (Cl-) was discussed by using the density function B3LYP method. The results showed that recognition mechanism was performed by using four coordination weak bonds, which include two N-H…Cl hydrogen bonds and two C-I…Cl halogen bonds. The calculated interaction energies (ΔECP) with basis set super-position error (BSSE) correction of the two systems are -121.78 and -179.71 kJ•mol-1, respectively. So, the urea-based involving fluorine derivation receptor (B) presents the better recognition capable for the Cl-. Natural bond orbital theory (NBO) analysis has been used to investigate the electronic behavior and property of the N-H…Cl hydrogen bonds and two blue-shift C-I…Cl halogen bonds in the A…Cl- and B…Cl- recognition systems, respectively.

Enhancement of anion recognition exhibited by a zinc-imidazole-based ion-pair receptor composed of C–H hydrogen- and halogen-bond donor groups

2018 ◽  
Vol 47 (44) ◽  
pp. 15941-15947 ◽  
Author(s):  
Paula Sabater ◽  
Fabiola Zapata ◽  
Bernardo López ◽  
Israel Fernández ◽  
Antonio Caballero ◽  
...  
Keyword(s):  
Halogen Bond ◽  
Anion Recognition ◽  
Ion Pair

A 2-haloimidazole derivative behaves as an anion-pair receptor in which the anion is recognised by a combination of nonconventional interactions.

scholarly journals Superior anion induced shuttling behaviour exhibited by a halogen bonding two station rotaxane

2016 ◽  
Vol 7 (8) ◽  
pp. 5171-5180 ◽  
Author(s):  
Timothy A. Barendt ◽  
Sean W. Robinson ◽  
Paul D. Beer
Keyword(s):  
Hydrogen Bonding ◽  
Halogen Bond ◽  
Translational Motion ◽  
Anion Recognition ◽  
Halogen Bonding ◽  
Recognition Site ◽  
Naphthalene Diimide

Two bistable halogen and hydrogen bonding-naphthalene diimide [2]rotaxanes have been prepared and the system incorporating a halogen bond donor anion recognition site is demonstrated to exhibit superior anion induced translational motion of the macrocyclic wheel component relative to the hydrogen bonding analogue.

scholarly journals System for the recognition of wear patterns on microstructures of carbon steels using a multilayer perceptron

2018 ◽  
Vol 38 (1) ◽  
pp. 113-120 ◽  
Author(s):  
Edgar Augusto Ruelas Santoyo ◽  
José Antonio Vázquez López ◽  
Javier Yáñez Mendiola ◽  
Roberto Baeza Serrato ◽  
José Alfredo Jiménez García ◽  
...  
Keyword(s):  
Neural Network ◽  
Multilayer Perceptron ◽  
Life Time ◽  
Recognition System ◽  
Carbon Steels ◽  
Testing Laboratory ◽  
Laboratory Equipment ◽  
Inspection Cost ◽  
Microscope Images ◽  
Materials Used

This paper describes the application of a recognition system wear patterns present in carbon steel, the system classifies the microstructure of the materials which have three conditions throughout life-time in thermoelectric plants. This approach employs the artificial neural network multilayer perceptron in conjunction with the digital image processing to recognize the different physical states of the materials used as conductors in conditions of high temperatures. The studied patterns in the microstructure are spheronization, decarburization and graphitization. The microstructure is revealed from microscope images obtained in the Testing Laboratory Equipment and Materials of the Federal Electricity Commission in Mexico (LAPEM-CFE). The proposed system compared to the human expert, obtained an accuracy of 96.83 % with a shorter analysis time and inspection cost.    

scholarly journals Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 798
Author(s):  
Iñigo Iribarren ◽  
Goar Sánchez-Sanz ◽  
Cristina Trujillo
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Halogen Bond ◽  
Anion Recognition ◽  
Lone Pair ◽  
Halogen Bonding ◽  
Binding Energies ◽  
Bond Critical Point ◽  
Density Values ◽  
Intramolecular Hydrogen

A computational study of the iodide discrimination by different neutral and cationic iodotriazole halogen bonding hosts was carried out by means of Density Functional Theory. The importance of the size of the scaffold was highlighted and its impact observed in the binding energies and intermolecular X⋯I distances. Larger scaffolds were found to reduce the electronic repulsion and increase the overlap between the halide electron lone pair and the corresponding I-C antibonding orbital, increasing the halogen bonding interactions. Additionally, the planarity plays an important role within the interaction, and can be tuned using hydroxyl to perform intramolecular hydrogen bonds (IMHB) between the scaffold and the halogen atoms. Structures with IMHB exhibit stronger halogen bond interactions, as evidenced by the shorter intramolecular distances, larger electron density values at the bond critical point and more negative binding energies.

scholarly journals Cationic all-halogen bonding rotaxanes for halide anion recognition

2017 ◽  
Vol 203 ◽  
pp. 245-255 ◽  
Author(s):  
Xiaoxiong Li ◽  
Jason Y. C. Lim ◽  
Paul D. Beer
Keyword(s):  
Halogen Bond ◽  
Anion Recognition ◽  
Halogen Bonding ◽  
Anion Binding ◽  
Halide Anion ◽  
H Nmr ◽  
Organic Solvent Media ◽  
Synthetic Strategy ◽  
Anion Selectivity ◽  
Active Metal

A family of cationic halogen bonding [2]rotaxanes have been synthesised via an active-metal template synthetic strategy. 1H NMR spectroscopic anion titration investigations reveal these interlocked host systems recognize halides selectively over oxoanions in aqueous–organic solvent media. Furthermore, systematically modulating the rigidity and size of the rotaxanes’ anion binding cavities via metal complexation, as well as by varying the number of halogen bond-donor groups in the axle component, was found to dramatically influence halide anion selectivity.

Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modes

2016 ◽  
Vol 18 (15) ◽  
pp. 10081-10096 ◽  
Author(s):  
Hajime Torii ◽  
Saori Noge
Keyword(s):  
Vibrational Frequency ◽  
Halogen Bond ◽  
Angular Position ◽  
Vibrational Properties ◽  
Frequency Shifts ◽  
Solvation Effects ◽  
Intensity Changes ◽  
Position Dependence ◽  
Vibrational Frequency Shifts

Solvation-induced vibrational frequency shifts and IR intensity changes, especially their angular position dependence, are examined theoretically.

scholarly journals Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition

2014 ◽  
Vol 137 (1) ◽  
pp. 499-507 ◽  
Author(s):  
Sean W. Robinson ◽  
Chantal L. Mustoe ◽  
Nicholas G. White ◽  
Asha Brown ◽  
Amber L. Thompson ◽  
...  
Keyword(s):  
Halogen Bond ◽  
Anion Recognition ◽  
Halogen Bonding ◽  
Bond Covalency

Density Function Theory Study on the Recognition of the Urea-Based Involving Bromine Derivation Receptor for the Halogen Anions

2013 ◽  
Vol 328 ◽  
pp. 850-854
Author(s):  
Kun Yuan ◽  
Hui Xue Li ◽  
Huian Tang ◽  
Yuan Cheng Zhu
Keyword(s):  
Hydrogen Bonds ◽  
Density Function ◽  
Halogen Bond ◽  
Blue Shift ◽  
Nbo Analysis ◽  
Basis Set ◽  
Host Recognition ◽  
Halogen Bonds ◽  
Orbital Theory ◽  
Recognition Mechanism

The recognition mechanism of the urea-based involving Br derivation receptor (A) for the halogen anions through hydrogen bond and halogen bond was discussed by the density function Becke, three-parameter, Lee-Yang-Parr (B3LYP) method. The results showed that the guest-host recognition was performed by using four coordination weak bonds, which include two N-H...X hydrogen bonds and two C-Br...X halogen bonds (X= F-,Cl-,Br- and I-). The calculated interaction energies (ΔECP) with basis set super-position error (BSSE) correction of the four systems are-3.95, -82.43, -70.86 and 992.63 kJmol-1, respectively. So, the urea-based derivation receptor (A) presents the best recognition capable for the Br- and Cl-, and it can not recognize the I- in the same condition. Natural bond orbital theory (NBO) analysis has been used to investigate the electronic behavior and property of the red-shift N-H...X hydrogen bonds and two blue-shift C-Br...X halogen bonds in the A...X- systems.

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