eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
1
9
10.22052/ijmc.2019.167340.1416
81623
Spongy Diamond
M. Diudea
diudea@gmail.com
1
M. Medeleanu
mihaimdl@gmail.com
2
Z. Khalaj
khalaj.z@gmail.com
3
A. Ashrafi
ashrafi@kashanu.ac.ir
4
Babes-Bolyai University, Cluj, Romania
University of Politehnica, Timisoara, Romania
Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran
University of Kashan
Rhombellanes are mathematical structures existing in various environments, in crystal or quasicrystal networks, or even in their homeomorphs, further possible becoming real molecules. Rhombellanes originate in the K2.3 complete bipartite graph, a tile found in the linear polymeric staffanes. In close analogy, a rod-like polymer derived from hexahydroxy-cyclohexane was imagined. Further, the idea of linear polymer synthesized from dehydro-adamantane was extended in the design of a three-dimensional crystal network, named dia(s), of which tile is a hyper-adamantane (an adamantane of which vertices are just adamantanes). It was suggested that this network could be synthesized starting from the real molecule tetrabromo-adamantane, by dehydrogenation and polymerization. The crystal structures herein proposed were characterized by connectivity and ring surrounding sequences and also by the Omega polynomial.
http://ijmc.kashanu.ac.ir/article_81623_4cf12483fa350a5ab37df70041109718.pdf
Rhombellane
Adamantane
staffane
crystal network
Omega polynomial
eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
11
20
10.22052/ijmc.2018.118152.1343
87311
On the Eigenvalues of Rhomboidal C4C8(R)[n; n] Nanotori
F. Afshari
fateme_afshari64@yahoo.com
1
M. Maghasedi
maghasedi@kiau.ac.ir
2
Department of Mathematics, Karaj Branch, Islamic Azad University, Karaj, Iran
Department of Mathematics, Karaj Branch, Islamic Azad University, Karaj, Iran
A C4C8 net is a trivalent decoration made by alternating squares C4 and octagons C8. It can<br /> cover either a cylinder or a torus. In this paper, we study the adjacency spectrum of rhomboidal<br /> C4C8 tori. We also give lower and upper bounds for a chemical quantity, namely Estrada index,<br /> for a C4C8 net.
http://ijmc.kashanu.ac.ir/article_87311_183bf9be3b6f035b1a2846a3af2240e1.pdf
C4C8 rhomboidal torus
Cayley graph
Graph spectrum
Estrada index
eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
21
44
10.22052/ijmc.2019.176522.1433
87360
Neonicotinoids activity against Cowpea aphids by computational estimation
L. Crisan
1
A. Borota
2
A. Bora
3
S. Funar-Timofei
timofei@acad-icht.tm.edu.ro
4
“Coriolan Dragulescu“ Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazu 24, 300223 Timisoara, Romania
“Coriolan Dragulescu“ Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazu 24, 300223 Timisoara, Romania
“Coriolan Dragulescu“ Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazu 24, 300223 Timisoara, Romania
“Coriolan Dragulescu“ Institute of Chemistry, Romanian Academy, Bul. Mihai Viteazu 24, 300223 Timisoara, Romania
In this study, the insecticidal activity against Cowpea aphids (Aphis craccivora) of a series of 23 phenylazo, pyrrole-, dihydropyrrole-fused and chain-opening nitromethyleneneonicotinoids was evaluated by using the multiple linear regression (MLR) and pharmacophore modelling. Conformer insecticide ensembles were modeled using the MMFF94s force field. Minimum energy conformers were employed to calculate structural parameters, which were related to the experimental pLC50 values. Several statistical criteria of goodness of fit and predictivity were checked to validate the models. Robust and predictable MLR models were obtained. Further, the Phase module from Schrodinger suite was engaged in the generation of the ligand-based pharmacophore models. The atom-based 3D-QSAR module from the aforementioned software was used for the validation of a best four-point pharmacophore model. The obtained significant statistical parameters attested thepharmacophore model validity. The MLR and pharmacophore models are useful for the prediction of new insecticides with activity against Cowpea aphids.
http://ijmc.kashanu.ac.ir/article_87360_33bb467a069e03051bd4af2f12de0824.pdf
neonicotinoids
Cowpea aphids
MLR
Pharmacophore
QSARINS
eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
45
55
10.22052/ijmc.2019.159141.1409
87362
Energy of Signed Spongy Hypercubes
M. Iranmanesh
iranmanesh@yazd.ac.ir
1
M. Saheli
mahboubeh.saheli@gmail.com
2
Yazd University
Yazd University
A spongy hypercube is a Cartesian product of a d-connected polyhedral graph and a k-dimensional hypercube. The aim of this paper is to compute the energies of signed spongy hypercubes T□□(Q_k ) and O□□(Q_k ), where T and O are tetrahedron and octahedron, respectively.
http://ijmc.kashanu.ac.ir/article_87362_66c02a1a62b5cbe1d4b5f98737c6b925.pdf
Signed graph
spongy hypercube
switching equivalent class
Graph energy
eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
57
69
10.22052/ijmc.2019.151000.1397
87417
On the Stability of Fullerenes
M. B. Ahmadi
mbahmadi@shirazu.ac.ir
1
E. Farhadi
farhadi_esi@yahoo.com
2
M. Ghavanloo
ghavanloo.mozhgan@gmail.com
3
Department of Mathematics, Faculty of Sciences, Shiraz University
Department of Mathematics, Faculty of Sciences, Shiraz University
Department of Mathematics, Faculty of Sciences, Shiraz University
Fullerenes have wide application in various fields including electronic and optic, medical science, biotechnology and have received a lot of recent chemists and mathematicians’ attention. Due to many applications of fullerenes, the study of their stability is important. In this paper, we study the effective parameters that affect the fullerene's stability and then according to these parameters, we introduce a new function to examine the stability of every fullerene. By using this function, we determine the stable isometric of each fullerene in a unique way.
http://ijmc.kashanu.ac.ir/article_87417_e285508bb371eba445b97f5c0b65b16c.pdf
Fullerene graph
Stability
optimization
eng
University of Kashan
Iranian Journal of Mathematical Chemistry
2228-6489
2008-9015
2019-03-01
10
1
71
91
10.22052/ijmc.2019.174207.1430
87580
Aromaticity of fullerenes, the way to their functionalization (Review)
B. Szefler
beatas@cm.umk.pl
1
R. Pop
2
Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, Bydgoszcz 85-096, Poland
University of Medicine and Pharmacy, Romania
Aromaticity is used to describe the durability and reactivity of structures containing delocalized electrons.In this review article, the aromaticity of fullerenes patched with flowers of 6-and 8-membered ringsis discussed, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria. The aromatic character of these nanostructures allows for functionalization and finally for increasing their solubility in polar solvents. The overall conclusion is that several of the yet hypothetical molecular nanostructures herein described are serious candidates for new medicinal products, as a proposal for personalized medicine.
http://ijmc.kashanu.ac.ir/article_87580_d95a512ef99af03fb694424430d68f69.pdf
Ab initio
Aromatic
HOMA
NICS
fullerene patches
Circulene
Polybenzenes
nanotube junctions