Relevant bibliographies by topics / Huckel molecular orbitals

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Academic literature on the topic 'Huckel molecular orbitals'

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Published: 4 June 2021
Last updated: 14 February 2022

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Journal articles on the topic "Huckel molecular orbitals"

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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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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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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Dissertations / Theses on the topic "Huckel molecular orbitals"

1

Zimmerman, Steven. "Hückel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics." Master's thesis, University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4729.

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The energy of a graph began with German physicist, Erich Hückel's 1931 paper, Quantenttheoretische Beiträge zum Benzolproblem. His work developed a method for computing the binding energy of the pi]-electrons for a certain class of organic molecules. The vertices of the graph represented the carbon atoms while the single edge between each pair of distinct vertices represented the hydrogen bonds between the carbon atoms. In turn, the chemical graphs were represented by an n x n matrix used in solving Schrödinger's eigenvalue/eigenvector equation. The sum of the absolute values of these graph eigenvalues represented the total pi]-electron energy. The criteria for constructing these chemical graphs and the chemical interpretations of all the quantities involved made up the Hückel Molecular Orbital theory or HMO theory. In this paper, we will show how the chemical interpretation of Hückel's graph energy evolved to a mathematical interpretation of graph energy that Ivan Gutman provided for us in his famous 1978 definition of the energy of a graph. Next, we will present Charles Coulson's 1940 theorem that expresses the energy of a graph as a contour integral and prove some of its corollaries. These corollaries allow us to order the energies of acyclic and bipartite graphs by the coefficients of their characteristic polynomial. Following Coulson's theorem and its corollaries we will look at McClelland's first theorem on the bounds for the energy of a graph. In the corollaries that follow McClelland's 1971 theorem, we will prove the corollaries that show a direct variation between the energy of a graph and the number of its vertices and edges. Finally, we will see how this relationship led to Gutman's conjecture that the complete graph on n vertices has maximal energy. Although this was disproved by Chris Godsil in 1981, we will provide an independent counterexample with the help of the software, Maple 13.
ID: 030646262; System requirements: World Wide Web browser and PDF reader.; Mode of access: World Wide Web.; Thesis (M.S.)--University of Central Florida, 2011.; Includes bibliographical references (p. 32-34).
M.S.
Masters
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Book chapters on the topic "Huckel molecular orbitals"

1

Autschbach, Jochen. "Band Structure Theory for Extended Systems." In Quantum Theory for Chemical Applications, 246–78. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0013.

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The electronic structure of infinite periodic systems (crystals) is treated with band structure theory, replacing molecular orbitals by crystal orbitals. The chapter starts out by introducing the electron gas and definitions of the Fermi momentum, the Fermi energy, and the density of states (DOS). A periodic linear combination of atomic orbitals (LCAO) type treatment of an infinite periodic system is facilitated by the construction of Bloch functions. The notions of energy band and band gap are discussed with band structure concepts, using the approximations made in Huckel theory (chapter 12). One, two, and three-dimensional crystal lattices and the associated reciprocal lattices are introduced. The band structures of sodium metal, boron nitride, silicon, and graphite, are discussed as examples of metals, insulators, semi-conductors, and semi-metals, respectively. The chapter concludes with a brief discussion of the projected DOS and measures to determine bonding or antibonding interactions between atoms in a crystal.
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2

Ramane, Harishchandra S. "Energy of Graphs." In Handbook of Research on Advanced Applications of Graph Theory in Modern Society, 267–96. IGI Global, 2020. http://dx.doi.org/10.4018/978-1-5225-9380-5.ch011.

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The energy of a graph G is defined as the sum of the absolute values of the eigenvalues of its adjacency matrix. The graph energy has close correlation with the total pi-electron energy of molecules calculated with Huckel molecular orbital method in chemistry. A graph whose energy is greater than the energy of complete graph of same order is called hyperenergetic graph. A non-complete graph having energy equal to the energy of complete graph is called borderenergetic graph. Two non-cospectral graphs are said to be equienergetic graphs if they have same energy. In this chapter, the results on graph energy are reported. Various bounds for graph energy and its characterization are summarized. Construction of hyperenergetic, borderenergetic, and equienergetic graphs are reported.
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3

Autschbach, Jochen. "Approximate Molecular Orbital Theory: The Hückel/Tight-binding Model." In Quantum Theory for Chemical Applications, 231–45. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0012.

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Huckel molecular orbital (HMO) theory is a simple approximate parameterized molecular orbital (MO) theory that has been very successful in organic chemistry and other fields. This chapter introduces the approximations made in HMO theory, and then treats as examples ethane, hetratriene and other linear polyenes, and benzene and other cyclic polyenes. The pi binding energy of benzene is particularly large according to HMO theory, rationalizing the special ‘aromatic’ behaviour of benzene. But there is a lot more to benzene than that. It is shown that the pi bond framework of benzene would rather prefer a structure with alternating single and double C-C bonds, rather than the actually observed 6-fold symmetric structure where all C-C bonds are equivalent. The observed benzene structure is a result of a delicate balance between the tendencies of the pi framework to create bond length alternation, and the sigma framework to resist bond length alternation.
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