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Journal articles on the topic 'Huckel molecular orbitals'

Author: Grafiati

Published: 4 June 2021

Last updated: 14 February 2022

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1

Farrell, John J., and Harry H. Haddon. "Huckel molecular orbitals." Journal of Chemical Education 66, no. 10 (October 1989): 839. http://dx.doi.org/10.1021/ed066p839.2.

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2

Anggraini, Yunita, and Inge Magdalena Sutjahja. "Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method." Revista de Chimie 72, no. 3 (July 29, 2021): 198–209. http://dx.doi.org/10.37358/rc.21.3.8448.

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The Huckel method is an old fashion method to predict the molecular orbital and energies of  electrons in a conjugated molecule. Although Huckel`s theory`s approximations are relatively crude, its general results are still reasonable compared to the advanced computing method and experimental results for many molecules. This paper describes the Huckel calculation of biphenylene and benzo{3,4}cyclobuta{1,2-c}thiophene using the HuLis software. The benzo{3,4}cyclobuta{1,2-c}thiophene is a derivative of biphenylene, in which case one of the benzene rings is replaced by a thiophene ring. This change produces new electronic properties that are interesting to study. This work focused on calculating those molecules on energy levels diagrams, linear combination coefficient of molecular orbitals, molecular orbital shape, energy gap, resonance energy, bond-order, bond length, and charge distribution (π electron population). Besides, we calculate the harmonic oscillator measure of aromaticity (HOMA) parameter to study the Huckel method`s validity.

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3

Galvão, Adelino M., and João L. Ferreira da Silva. "Analysis of 1H NMR Data for Arene-Metal Complexes Using Extended Huckel Calculations." Collection of Czechoslovak Chemical Communications 63, no. 3 (1998): 299–304. http://dx.doi.org/10.1135/cccc19980299.

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This work reports the use of extended Hückel molecular orbital (EHMO) calculations to correlate pz electronic densities of aromatic carbons in group VI metal-bis(η6-arene) complexes with the respective 1H NMR chemical shifts. The effect of delocalization on the acceptor properties and stabilization of ligand orbitals is analyzed comparing complexes of naphthalene, biphenyle and fluorene.

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4

Zeyrek, C. T., A. Elmali, and Y. Elerman. "Super-Exchange Interaction in a Chair-Piperazine Bridged Dicopper(II/II) Complex: Synthesis, Crystal Structure, Magnetic Properties and Molecular Orbital Calculations." Zeitschrift für Naturforschung B 61, no. 3 (March 1, 2006): 237–42. http://dx.doi.org/10.1515/znb-2006-0302.

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Abstract Reaction of the /i-bis(tridentate) ligand H3L' (L' = 1,3-bis[N-(5-cliloro-2-hydroxybenzylidene)- 2-ainiiioetliylene]-2-(5-cliloro-2-hydroxy!phenyl)iniidazoliduie) with eopper(II) chlonde diliydrate gives the chair-piperazine bridged complex [Cu2(μ-L)Cl2]. The halves of the binuclear complex are related by crystallographic inversion symmetry. The intramolecular Cu ・・・Cu separation is 6.954(3) Å. Temperature-dependent magnetic susceptibility measurements of the complex show a weak intramolecular antiferromagnetic eouphng. The super-exchange coupling constant (J) is - 10.5 cm-1. Semi-empirical extended Huckel molecular orbital (EHMO) calculations have been performed in order to gain msight into the molecular orbitals that participate in the super-exchange pathway.

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5

KALA, C. PREFERENCIAL, D. JOHN THIRUVADIGAL, and P. ARUNA PRIYA. "ELECTRON TRANSPORT INVESTIGATION OF METAL–MOLECULE–METAL INTERFACE FOR NANOELECTRONICS." International Journal of Nanoscience 09, no. 04 (August 2010): 273–76. http://dx.doi.org/10.1142/s0219581x1000679x.

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Theoretical understanding of electron transport phenomena through single molecules is of great importance for the design of future devices and materials in molecular electronics. Nonequilibrium Green's function (NEGF) formalism combined with extended Huckel (EHT) theory is used to investigate the electron transport characteristics of Au –benzene– Au , Au –borazine– Au , and Au –BCN– Au systems with selenium (Se) as terminal group. It is observed that the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of borazine ring is higher than the benzene and BCN does. Our result shows that for the terminal group selenium borazine is the best core molecule than benzene and BCN systems.

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6

Reeder, Jonathan H. "Molecular orbital calculations using the simple Huckel method." Journal of Chemical Education 64, no. 6 (June 1987): 499. http://dx.doi.org/10.1021/ed064p499.1.

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7

Keeports, David. "A comparison of molecular vibrational theory to Huckel molecular orbital theory." Journal of Chemical Education 63, no. 9 (September 1986): 753. http://dx.doi.org/10.1021/ed063p753.

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8

Sigalas, M. P., and G. A. Katsoulos. "A graphically based program for carrying out Huckel molecular orbital calculations." Journal of Chemical Education 70, no. 10 (October 1993): A255. http://dx.doi.org/10.1021/ed070pa255.

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9

Arsic, Biljana B., Jovica V. Urosevic, and Miroslav M. Mitic. "Application of Huckel Molecular Orbital Theory (HMO) on Hetero-Conjugated Molecule, 3-Aminopropenal." Revista de Chimie 71, no. 3 (January 1, 2001): 460–65. http://dx.doi.org/10.37358/rc.20.3.8020.

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Very often the application of quantum mechanics into chemistry represents a challenging task for chemistry students. However, this can be very usual exercise, and we have shown the easiness on the molecule of 3-aminopropenal, which is an interesting example because of the existence of the conjugation system consisting of the carbonyl group, alkenyl system and the lone electronic pair on nitrogen without any symmetry. Coefficients obtained using the Huckel secular determinant were -2.0484, -1.7328, -0.7827, +0.4892 and +1.5747.

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10

Dias, Jerry Ray. "A facile Huckel molecular orbital solution of Buckminsterfullerene using chemical graph theory." Journal of Chemical Education 66, no. 12 (December 1989): 1012. http://dx.doi.org/10.1021/ed066p1012.

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11

van Langeveld, A. D., A. de Koster, and R. A. van Santen. "Adsorption and dissociation of CO on Ni(111) and stepped Ni(111); An extended huckel molecular orbital investigation." Surface Science 225, no. 1-2 (January 1990): 143–50. http://dx.doi.org/10.1016/0039-6028(90)90432-8.

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12

Bahnick, Donald A. "Use of Huckel Molecular Orbital Theory in Interpreting the Visible Spectra of Polymethine Dyes: An Undergraduate Physical Chemistry Experiment." Journal of Chemical Education 71, no. 2 (February 1994): 171. http://dx.doi.org/10.1021/ed071p171.

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13

D'Souza, S., K. P. Girija, and H. J. Gowtham. "Цветовая энергия некоторых кластерных графов." Владикавказский математический журнал, no. 2 (June 24, 2021): 51–64. http://dx.doi.org/10.46698/x5522-9720-4842-z.

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Let $G$ be a simple connected graph. The energy of a graph $G$ is defined as sum of the absolute eigenvalues of an adjacency matrix of the graph $G$. It represents a proper generalization of a formula valid for the total $\pi$-electron energy of a conjugated hydrocarbon as calculated by the Huckel molecular orbital (HMO) method in quantum chemistry. A coloring of a graph $G$ is a coloring of its vertices such that no two adjacent vertices share the same color. The minimum number of colors needed for the coloring of a graph $G$ is called the chromatic number of $G$ and is denoted by $\chi(G)$. The color energy of a graph $G$ is defined as the sum of absolute values of the color eigenvalues of $G$. The graphs with large number of edges are referred as cluster graphs. Cluster graphs are graphs obtained from complete graphs by deleting few edges according to some criteria. It can be obtained on deleting some edges incident on a vertex, deletion of independent edges/triangles/cliques/path P3 etc. Bipartite cluster graphs are obtained by deleting few edges from complete bipartite graphs according to some rule. In this paper, the color energy of cluster graphs and bipartite cluster graphs are studied.

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14

SamieiSoofi, Neda, and Majid Monajjemi. "(4n +2)π Huckel’s rule of Bn NnC(8-2n) H8 as anti-cancer heterocyclic systems." Revista de la Universidad del Zulia 11, no. 29 (February 7, 2020): 129–50. http://dx.doi.org/10.46925//rdluz.29.09.

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Replacing of Boron and nitrogen atoms in [8] annulene molecule help us for explaining the details of mentioned magnetic mechanism concerning the ring currents of the carbon disappearing in the isoelectronic azabora-hetero-cycles variants (Bn Nn C(8-2n) H82-,n=0,1,2,3 and4 The (4n+2)π systems aromatic on variants of BnNnC(8-2n) H8 (n=0, 1 ,2,3 and 4) via the localized orbital by considering the current density induced have been studied. It has been predicted a four-electron dia-tropic (aromatic) ring current for (4n+2) π aza-bora-hetero-cycles variants of BnNnC (8-2n) H8(n=0,1 ,2,4) and a two-electron para-tropic (anti-aromatic) current for (4n) π. HOMO and LUMO energies and also HOMO/LUMO overlapping in whole space have been calculated. Two forms can be considered, first the HOMO–LUMO transition leads to a para-tropic contribution, and second HOMO–LUMO+1 transitions to the dia-tropic contributions. In addition, the NICS and SNICS values confirm the amounts of aromaticity and anti-aromaticity in those rings.

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15

Singh, David J., Susan A. Jansen, Harry Mazurek, and Guy Crocco. "An Assessment of Electronic Exchange in Phosphomolybdates." MRS Proceedings 206 (1990). http://dx.doi.org/10.1557/proc-206-309.

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ABSTRACTIn the synthesis of polyacrylates, a necessary step involves the conversion of acroleins to acrylic acids- a process catalysed by Mo oxides. We have directed our work towards the elucidation of the electronic structure of the most stable structure of 12-heteromolybdate, ie. the α-keggin unit, using EPR spectroscopy, Cyclic Voltammetry, and molecular orbital calculations based on the extended Huckel theory. Metal ion substitution has been shown to have negligible effect on the electronic structure of the keggin unit thus rationalising previous arguments of structural rigidity. Electronic exchange has been shown to be facilitated through metal-metal interaction.

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