Molecular orbital theor

For a molecule as simple as Fl2, valence bond and molecular- orbital theor-y produce very similar- pictures. The next two sections describe these two approaches. 

Gritsenko, O. V., Baerends, E. J., 1997, Electron Correlation Effects on the Shape of the Kohn-Sham Molecular Orbitals , Theor. Chem. Acc., 96, 44. 

Hosoya, H. (1972a). Graphical Enumeration of the Coefficients of the Secular Polynomials of the Hiickel Molecular Orbitals. Theor.Chim.Acta, 25,215-222. 

Benzene is described by molecular orbital theor> as a planar, cyclic, conjugated molecule with six tt electrons. According to the Hiickel rule, a molecule must have 4u + 2 7T electrons, where n = 0, 1, 2, 3, and so on, to be aromatic. Planar, cyclic, conjugated molecules with other numbers of tt electrons are antiaromatic. 

Hiickel molecular orbitals. Theor. Chim. Acta, 25, 215-222. 

Additional aspects of the chemistry of lithium that have facilitated research are (1) the ability to acquire lithium NMR data, and (2) the possibility of performing high-level theoretical calculations of organolithium compounds (see Molecular Orbital Theor. Lithium exists naturally as two isotopes, Li (7.4% natural abundance) having a nuclear spin of 1, and Li (92.6% natural abundance) having a nuclear spin of... 

ESR measurements suggest that unpaired electrons, which (in CF language) are in pure d orbitals on the central atom/ion, are appreciably delocalized over the ligands. This can be explained in terms of MO theory see Molecular Orbital Theor the d electrons are now in MOs, which have considerable ligand character. 

With the development of powerful methods for molecular orbital calculations (e.g. DFT) see Molecular Orbital Theor, several computational studies of the C-H oxidative addition see Alkane Carbon-Hydrogen Bond Activation) process have been undertaken. One has used CpRhlPHs) to model the reactive intermediate Cp Rh(PMe3) proposed for the reaction shown in equation (13). The results... 

The classical Dewar-Chatt-Duncanson model for metal-alkene bonding has been revisited with a combination of X-ray structural data (see Diffraction Methods in Inorganic Chemistr and DFT calculations (see Molecular Orbital Theor, particularly on complexes of the type (acac)Rh (alkene) 2. These indicate the existence of distortions from idealized geometry involving a twist (127), where the axis of the double bond is no longer perpendicular to the molecular plane and a roll (128), where the line... 

A series of DFT calculations (5ee Molecular Orbital Theor on Rh(jj -C3Fl5)3 indicate that the ground-state structure has no symmetry. Calculated ionization energies agree well with values obtained from photoelectron spectra. The calculated potential-energy surface indicates the presence of three transition states, one of which involves an allyl ligand between the several minima that are found, and variable-temperature NMR measurements appear consistent with there being three distinct fluxional processes see Stability Constants their Determination)... 

Eerreira R, Amorim AO (1981) Electronegativity and the bonding character of molecular orbitals.Theor Chim Acta 58 131-136... 

H. Hosoya, Graphical enumerations of the coefficients of the secular polynomials of the Huckel molecular orbitals, Theor. Chim. Acta 25 (1972) 215-222. 

Sironi M, Famulari A (2000) An orthogonal approach to determine extremely localised molecular orbitals. Theor Chem Acc 103 417 22... 

Hariharan, P.C. Pople, I.A. The influence of polarization functions on molecular orbital hydrogenation energies Theor. Chim. Acta. 28 213-222, 1973. 

Hariharan, P. C., Pople, J. A., 1973, The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies , Theor. Chim. Acta., 28, 213. 

S. Re and K. Morokuma, Own n-layered integrated molecular orbital and molecular mechanics study of the reaction of OH- with polychlorinated hydrocarbons CH Cl, (n = 2-4), Theor. Chem. Acc., 112 (2004) 59-67. 

S. J. Mo, T. Vreven, B. Mennucci, K. Morokuma and J. Tomasi, Theoretical study of the Sn2 reaction of C1-(H20) +CH3C1 using our own n-layered integrated molecular orbitals and molecular mechanics polarizable continuum model method (ONIOM-PCM), Theor. Chem. Acc., Ill (2004) 154-161. 

Saran A, Perahia D, Pullman B (1973) Molecular orbital calculations on the conformation of nucleic acids and their constituents. VII. Conformation of the sugar ring in -nucleosides the pseudorotational representation. Theor Chim Acta (Berlin) 30 31-44... 

Jiang, Y, Tang, A.-C and Hoffmann, R.D. (1984). Evaluation of Moments and Their Application in Hiickel Molecular Orbital Theory. Theor.Chim.Acta, 66,183-192. 

V.M.S. GIL and J.N. MURRELL, The relative importance of delocalization terms in proton spin-spin coupling constants. Theor. Chim. Acta, 4,114 (1966). F.B. VAN DUIJNEVELDT, V.M.S. GIL and J.N. MURRELL, The calculation of directly bonded CH and CC coupling constants using delocalized molecular orbital theory. Theor. Chim. Acta, 4, 85 (1966). 

Graovac, A., Gutman, 1., Trinajstic, N. and Zivkovic, T. (1972) Graph theory and molecular orbitals application of Sachs theorem. Theor, Chim, Acta, 26, 67. 

F. E. Harris and R. Rein, Theor. Chim. Acta, 6, 73 (1966). Integral Approximations for Molecular Orbital Theory. 

See, for example, M, C. Bohm and R. Gleiter, Theor. Chim. Acta, 59, 127 (1981). A CNDO/INDO Molecular Orbital Formalism for the Elements H to Br. Theory. Theor. Chim. Acta, 59, 153 (1981). A CNDO/INDO Molecular Orbital Formalism for the Elements H to Br, Applications. 

Bredow, T., Jug, K. (2005). Theory and range of modem semiempirical molecular orbital methods. Theor. Chem.Acc. 113,1-14. 

Burresi, E., Sironi, M. (2004). Determination of extremely localized molecular orbitals in the framework of density functional theory, Theor. Chem. Acc. 112,247-253. 

P.G. Mezey and J.J. Ladik, A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers, Theor. Chim. Acta 52 (1979), pp. 129-145. 

Huckel s method of molecular orbitals. II. Analogues of the orotic acid in the reaction with phosphoribosyl-pyrophosphate. J. Theor. Biol., 26, 29-32 (1970)... 

Amorim AO de, Eerreira R (1981) Electronegativities and the bonding character of molecular orbitals A remark. Theor Chim Acta 59 551-553... 

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