نتایج جستجو برای: atom bond connectivity index
تعداد نتایج: 571151 فیلتر نتایج به سال:
in this paper we present explicit formulas for the eccentric connectivity index of three classesof chain hexagonal cacti. further, it is shown that the extremal chain hexagonal cacti withrespect to the eccentric connectivity index belong to one of the considered types. some openproblems and possible directions of further research are mentioned in the concluding section.
in this paper, we calculate the eccentric connectivity index and the eccentricity sequence of two infinite classes of fullerenes with 50 + 10k and 60 + 12k (k in n) carbon atoms.
In this paper, we obtain the upper and lower bounds on the eccen- tricity connectivity index of unicyclic graphs with perfect matchings. Also we give some lower bounds on the eccentric connectivity index of unicyclic graphs with given matching numbers.
In this paper we present explicit formulas for the eccentric connectivity index of three classes of chain hexagonal cacti. Further, it is shown that the extremal chain hexagonal cacti with respect to the eccentric connectivity index belong to one of the considered types. Some open problems and possible directions of further research are mentioned in the concluding section.
DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...
let $d_{n,m}=big[frac{2n+1-sqrt{17+8(m-n)}}{2}big]$ and $e_{n,m}$ be the graph obtained from a path $p_{d_{n,m}+1}=v_0v_1 cdots v_{d_{n,m}}$ by joining each vertex of $k_{n-d_{n,m}-1}$ to $v_{d_{n,m}}$ and $v_{d_{n,m}-1}$, and by joining $m-n+1-{n-d_{n,m}choose 2}$ vertices of $k_{n-d_{n,m}-1}$ to $v_{d_{n,m}-2}$. zhang, liu and zhou [on the maximal eccentric connectivity ind...
The title compound, {[Zn(C(14)H(16)N(5)O(3))(2)]·2H(2)O}(n) or [Zn(ppa)(2)]·2H(2)O}(n), where ppa = 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazin-yl)-pyrido(2,3-d)-pyrimidine-6-carboxyl-ate, was synthesized under hydro-thermal conditions. The Zn(II) atom (site symmetry ) exhibits a distorted trans-ZnN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O-bonded ppa mo...
abstract: systematic studies on the substituent effect in para substituted fe(co)4–pyridine complexes have been studied on the basis of dft quantum-chemical calculations. the following substituents were taken into consideration: no2, cn, cho, f, h, ch3, and oh. additionally, the fe–n and fe–c bonds were characterized on the basis of atoms in molecules topological analysis of electron density. i...
We present explicit formulae for the eccentric connectivity index and Wiener index of 2-dimensional square and comb lattices with open ends. The formulae for these indices of 2-dimensional square lattices with ends closed at themselves are also derived. The index for closed ends case divided by the same index for open ends case in the limit N →&infin defines a novel quantity we call compression...
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