On Topological Descriptors of Certain Metal-Organic Frameworks
Peng Xu, Mehran Azeem, Muhammad Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, Adnan Aslam
Abstract
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 ( <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" id="M1"> <a:mtext>M</a:mtext> <a:mo>=</a:mo> <a:mtext>Co</a:mtext> </a:math> , Fe, Mn, Cr) (MBHT) frameworks and <c:math xmlns:c="http://www.w3.org/1998/Math/MathML" id="M2"> <c:msub> <c:mrow> <c:mtext>M</c:mtext> </c:mrow> <c:mrow> <c:mn>1</c:mn> </c:mrow> </c:msub> <c:mtext>TPyP</c:mtext> <c:mo>−</c:mo> <c:msub> <c:mrow> <c:mtext>M</c:mtext> </c:mrow> <c:mrow> <c:mn>2</c:mn> </c:mrow> </c:msub> </c:math> (TPyP = <e:math xmlns:e="http://www.w3.org/1998/Math/MathML" id="M3"> <e:mn>5,10,15,20</e:mn> </e:math> -tetrakis(4-pyridyl)porphyrin and <g:math xmlns:g="http://www.w3.org/1998/Math/MathML" id="M4"> <g:msub> <g:mrow> <g:mtext>M</g:mtext> </g:mrow> <g:mrow> <g:mn>1</g:mn> </g:mrow> </g:msub> <g:mo>,</g:mo> <g:msub> <g:mrow> <g:mtext>M</g:mtext> </g:mrow> <g:mrow> <g:mn>2</g:mn> </g:mrow> </g:msub> </g:math> = Fe and Co) MOFs.