scholarly journals Irregular topological indices of certain metal organic frameworks

2020 ◽  
Vol 44 (1) ◽  
pp. 73-81
Author(s):  
Yu-Ming Chu ◽  
Muhammad Abid ◽  
Muhammad Imran Qureshi ◽  
Asfand Fahad ◽  
Adnan Aslam
Keyword(s):  
Physicochemical Property ◽  
Metal Organic Frameworks ◽  
Topological Indices ◽  
Butylated Hydroxytoluene ◽  
Molecular Topology ◽  
Metal Organic ◽  
Enthalpy And Entropy ◽  
Relationship Of

Abstract It is interesting to study the molecular topology that provides a base for relationship of physicochemical property of a definite molecule. The topology of a molecule and the irregularity of the structure plays a vital character in shaping properties of the structure like enthalpy and entropy. In this article, we are interested to calculate some irregular topological indices of two classes of metal organic frameworks (MOFs) namely BHT (Butylated hydroxytoluene) based metal (M = Co, Fe, Mn, Cr) organic frameworks (MBHT) and M1TPyP-M2 (TPyP = 5, 10, 15, 20-tetrakis (4-pyridyl) porphyrin and M1, M2, = Fe and Co) MOFs. Also we compare our results graphically.

scholarly journals On Topological Descriptors of Certain Metal-Organic Frameworks

2020 ◽  
Vol 2020 ◽  
pp. 1-12
Author(s):  
Peng Xu ◽  
Mehran Azeem ◽  
Muhammad Mubashir Izhar ◽  
Syed Mazhar Shah ◽  
Muhammad Ahsan Binyamin ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Topological Indices ◽  
Butylated Hydroxytoluene ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Modeling ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( M = Co , Fe, Mn, Cr) (MBHT) frameworks and M 1 TPyP − M 2 (TPyP =  5,10,15,20 -tetrakis(4-pyridyl)porphyrin and M 1 , M 2  = Fe and Co) MOFs.

scholarly journals M-polynomial-based topological indices of metal-organic networks

2021 ◽  
Vol 44 (1) ◽  
pp. 129-140
Author(s):  
Agha Kashif ◽  
Sumaira Aftab ◽  
Muhammad Javaid ◽  
Hafiz Muhammad Awais
Keyword(s):  
High Surface ◽  
Physical Stability ◽  
High Surface Area ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Metal Organic ◽  
Relationship Of ◽  
Different Gases

Abstract Topological index (TI) is a numerical invariant that helps to understand the natural relationship of the physicochemical properties of a compound in its primary structure. George Polya introduced the idea of counting polynomials in chemical graph theory and Winer made the use of TI in chemical compounds working on the paraffin's boiling point. The literature of the topological indices and counting polynomials of different graphs has grown extremely since that time. Metal-organic network (MON) is a group of different chemical compounds that consist of metal ions and organic ligands to represent unique morphology, excellent chemical stability, large pore volume, and very high surface area. Working on structures, characteristics, and synthesis of various MONs show the importance of these networks with useful applications, such as sensing of different gases, assessment of chemicals, environmental hazard, heterogeneous catalysis, gas and energy storage devices of excellent material, conducting solids, super-capacitors and catalysis for the purification, and separation of different gases. The above-mentioned properties and physical stability of these MONs become a most discussed topic nowadays. In this paper, we calculate the M-polynomials and various TIs based on these polynomials for two different MONs. A comparison among the aforesaid topological indices is also included to represent the better one.

Synthesis, properties, and magnetism–structure relationship of lanthanide-based metal–organic frameworks with (ethylenedithio)acetic acid

CrystEngComm ◽  
2014 ◽  
Vol 16 (30) ◽  
pp. 6963 ◽  
Author(s):  
Gui-lin Zhuang ◽  
Li Tan ◽  
Wu-lin Chen ◽  
Jia-qi Bai ◽  
Xing Zhong ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Metal Organic Frameworks ◽  
Synthesis Properties ◽  
Structure Relationship ◽  
Metal Organic ◽  
Relationship Of

Revealing the structure–activity relationship of two Cu-porphyrin-based metal–organic frameworks for the electrochemical CO2-to-HCOOH transformation

2020 ◽  
Vol 49 (42) ◽  
pp. 14995-15001
Author(s):  
Meng-Jie Liu ◽  
Si-Min Cao ◽  
Bao-Qi Feng ◽  
Bao-Xia Dong ◽  
Yan-Xia Ding ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Structural Models ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structural Factors ◽  
Structure Activity ◽  
Metal Organic ◽  
Relationship Of

Two types of structural models of PCN-222(Cu) and PCN-224(Cu) were chosen for clarifying the effect of structural factors on the eCO2RR performance of them.

Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

2006 ◽  
Vol 927 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Seung-Hoon Choi ◽  
Sang Beom Choi ◽  
Jihye Yoon ◽  
...  
Keyword(s):  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Adsorption Amount ◽  
Relationship Of

ABSTRACTWe reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

Metal–organic frameworks for C2H2/CO2 separation

2020 ◽  
Vol 49 (46) ◽  
pp. 16598-16607
Author(s):  
Xing-Ping Fu ◽  
Yu-Ling Wang ◽  
Qing-Yan Liu
Keyword(s):  
Metal Organic Frameworks ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Co2 Separation ◽  
Structure Activity ◽  
Metal Organic ◽  
Relationship Of

A summary of important advancements in C2H2/CO2 separation using metal-organic frameworks (MOFs) is presented in this perspective article. The structure-activity relationship of MOFs has been discussed in detail.

Inverse relationship of dimensionality and catalytic activity in CO2transformation: a systematic investigation by comparing multidimensional metal–organic frameworks

2017 ◽  
Vol 5 (30) ◽  
pp. 15961-15969 ◽  
Author(s):  
Robin Babu ◽  
Roshith Roshan ◽  
Yeongrok Gim ◽  
Yun Hee Jang ◽  
Jintu Francis Kurisingal ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Active Sites ◽  
Inverse Relationship ◽  
Metal Organic Frameworks ◽  
Catalytic Performance ◽  
Systematic Investigation ◽  
Cycloaddition Reactions ◽  
Metal Organic ◽  
Relationship Of

The correlation between dimensionality and active sites on deciding the catalytic performance of an MOF catalyst in CO2–epoxide cycloaddition reactions has been studied.

scholarly journals The function of metal–organic frameworks in the application of MOF-based composites

2020 ◽  
Vol 2 (7) ◽  
pp. 2628-2647 ◽  
Author(s):  
Luning Chen ◽  
Xibo Zhang ◽  
Xiqing Cheng ◽  
Zhaoxiong Xie ◽  
Qin Kuang ◽  
...  
Keyword(s):  
Recent Progress ◽  
Metal Organic Frameworks ◽  
Practical Applications ◽  
Metal Organic ◽  
Relationship Of

In this review, recent progress in MOF-based composites was summarized with an effort to clarify the structure–performance relationship of MOF-based composites, with particular emphasis on the functions of MOF components for practical applications.

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