Density functional theory analysis

Boscoboinik, J.A., Plaisance, C., Neurock, M. and Tysoe, W.T. (2008) Monte Carlo and density functional theory analysis of the distribution of gold and palladium atoms on Au/P(lll) alloys. Physical Review B - Condensed Matter, 77, 045422-1-045422-6. 

Desai SK, Neurock M, Kourtakis K. 2002. A periodic density functional theory analysis of the dehydrogenation of methanol over Pd(lll). J Phys Chem B 106 2559-2568. 

Hydroaiiiination/Cyciizalion. A Density Functional Theory Analysis. 

Patchkovskii S, Ziegler T (2000) Structural origin of two paramagnetic species in six-coordinated nitrosorron (II) porphyrins revealed by density functional theory analysis of the G tensors. Inorg Chem 39 5354—5364... 

A density functional theory analysis supported this model for Markovnikov orientation Aizman, A. Contreras, R. Galvan, M. Cedillo, A. Santos, J. C. Chamorro, E. /. Phys. Chem. A, 2002,106, 7844. 

While these studies established the electronic preference for a dissociative ligand exchange, the steric effects of the experimentally used ligands also play a role. Chen and coworkers [5] completed the mechanistic picture with a DFT (density functional theory) analysis of the full experimental ligands. It was found that steric interactions increased the barrier and reaction energy of the associative mechanism by more than 5 kcal mol , while the dissociative pathway energetics were... 

Zeng M, Tang Y, MiJ, Zhong C Improved direct correlation function for density functional theory analysis of pore size distributions, J Phys Chem C 113(40) 17428—17436, 2009. 

Calvo SR, Balbuena PB. Density functional theory analysis of reactivity of PktPdy alloy clnsters. Surf Sci 2007 601(1) 165-71. 

Weeks C.L., Anbar A.D., Wasylenki L.E., and Spiro T.G. (2007) Density functional theory analysis of molybdenum isotopefractionation. J. Phys. Chem., A 111, 12434-12438. 

Another approach for modeling experimental FC data in the presence of impurities at the FC cathodes was reported by Franco et al. (2009). They derived kinetic parameters for the ORR and contaminant reaction elementary steps using density functional theory analysis. Assuming the following steps for the ORR on platinum sites s ... 

Demir S, Lorenz SE, Fang M, et al. Synthesis, structure, and density functional theory analysis of a scandium dinitrogen complex, [(C5Me4H)2Sc]2(p-f f -N2). J Am Chem Soc. 2010 132 11151-11158. 

Poll reported a similar method to synthesize nitrogen-containing heterocycles via it-allyl-palladium intermediate [11]. It was worth noting that when the reaction is conducted in acetic acid rather than in methylene dichloride or terahydro-furan, a strong accelerating effect occurs in direct intramolecular allylic C(sp )-H cyclization (Scheme 2.6). Stoichiometric tests and computational Density Functional Theory analysis of the palladium reoxidation step provided an overview of the structural and energetic role of acetic acid in increasing the efficacy of the entire catalytic cycle (Scheme 2.6). 

Spencer, L. R, Yang, R, Scott, B. L., Batista, E. R. BonceUa, J. M. Uranimn(VI) bis(imido) chalcogenate complexes synthesis and density functional theory analysis. Inorg. Chem. 48, 2693-2700 (2009). 

Parr R G 1983 Density functional theory Ann. Rev. Phys. Chem. 34 631 -56 Salahub D R, Lampson S FI and Messmer R P 1982 Is there correlation in Xa analysis of Flartree-Fock and LCAO Xa calculations for O3 Chem. Phys. Lett. 85 430-3... 

Geometries, hyperfme structure, and relative stabilities of the different positional isomers of monodeuterated benzene cations have been studied theoretically by density functional theory, using the B3-LYP functional, and experimentally by ESR and ENDOR spectroscopy. A comparison between theoretical and experimental results at 30 K gives acceptable agreement, but further experiments on multiply deuterated species should improve the analysis by making the effects of deuteration larger. 

An alternative stream came from the valence bond (VB) theory. Ovchinnikov judged the ground-state spin for the alternant diradicals by half the difference between the number of starred and unstarred ir-sites, i.e., S = (n -n)l2 [72]. It is the simplest way to predict the spin preference of ground states just on the basis of the molecular graph theory, and in many cases its results are parallel to those obtained from the NBMO analysis and from the sophisticated MO or DFT (density functional theory) calculations. However, this simple VB rule cannot be applied to the non-alternate diradicals. The exact solutions of semi-empirical VB, Hubbard, and PPP models shed light on the nature of spin correlation [37, 73-77]. 

Conventional bulk measurements of adsorption are performed by determining the amount of gas adsorbed at equilibrium as a function of pressure, at a constant temperature [23-25], These bulk adsorption isotherms are commonly analyzed using a kinetic theory for multilayer adsorption developed in 1938 by Brunauer, Emmett and Teller (the BET Theory) [23]. BET adsorption isotherms are a common material science technique for surface area analysis of porous solids, and also permit calculation of adsorption energy and fractional surface coverage. While more advanced analysis methods, such as Density Functional Theory, have been developed in recent years, BET remains a mainstay of material science, and is the recommended method for the experimental measurement of pore surface area. This is largely due to the clear physical meaning of its principal assumptions, and its ability to handle the primary effects of adsorbate-adsorbate and adsorbate-substrate interactions. 

Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction72 shows that approximately 50% of the rate acceleration and endo/exo selectivity is attributed to hydrogen bonding and the remainder to bulk-phase effects, including enforced hydrophobic interactions and cosolvent effects. This appears to be supported by the experimental results of Engberts where a pseudothermodynamic analysis of the rate acceleration in water relative to 1-propanol and 1-propanol-water mixtures indicates that hydrogen-bond stabilization of the polarized activated complex and the decrease of the hydrophobic surface area of the reactants during the activation process are the two main causes of the rate enhancement in water.13... 

From the early advances in the quantum-chemical description of molecular electron densities [1-9] to modem approaches to the fundamental connections between experimental electron density analysis, such as crystallography [10-13] and density functional theories of electron densities [14-43], patterns of electron densities based on the theory of catastrophes and related methods [44-52], and to advances in combining theoretical and experimental conditions on electron densities [53-68], local approximations have played an important role. Considering either the formal charges in atomic regions or the representation of local electron densities in the structure refinement process, some degree of approximate transferability of at least some of the local structural features has been assumed. 

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