Natural bond orbital analyses

Natural Atomic Orbital and Natural Bond Orbital Analysis... 

NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS... 

Reed, A. E., Weinhold, F., Curtiss, L. A., Pochatko, D. J., 1986, Natural Bond Orbital Analysis of Molecular... 

Paddon-Row MN, Shephard MJ (1997) Through-bond orbital coupling, the parity rule, and the design of superbridges which exhibit greatly enhanced electronic coupling a natural bond orbital analysis. J Am Chem Soc 119 5355-5365... 

Ab initio electron correlated calculations of the equilibrium geometries, dipole moments, and static dipole polarizabilities were reported for oxadiazoles <1996JPC8752>. The various measures of delocalization in the five-membered heteroaromatic compounds were obtained from MO calculations at the HF/6-31G level and the application of natural bond orbital analysis and natural resonance theory. The hydrogen transfer and aromatic energies of these compounds were also calculated. These were compared to the relative ranking of aromaticity reported by J. P. Bean from a principal component analysis of other measures of aromaticity <1998JOC2497>. 

The program NBO 5.0 was developed by E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (2001) F. Weinhold, NBO 5.0 Program Manual Natural Bond Orbital Analysis Programs (Madison, WI, Theoretical Chemistry Institute, 2001). 

M. N. Paddon-Row, M. J. Shephard, Through-Bond Orbital Coupling, the Parity Rule, and the Design of Superbridges Which Exhibit Greatly Enhanced Electronic Coupling - a Natural Bond Orbital Analysis , J. Am. Chem. Soc 1997,119, 5355-5365. 

MRMP multireference Moller—Plesset perturbation (jt-CI) theory (with -configuration interaction) NBO natural bond orbital (analysis)... 

Natural bond orbital analysis of early and late TSs has been carried out to explore the factors involved in tt-selectivity of nucleophilic addition to carbonyls.209 Cieplak s o —r o hyperconjugation hypothesis (where o is the incipient bond) is not supported by the results for early TSs, and evidence in favour of Felkin-Anh s o er hypothesis is weak. Late TSs are devoid of o 7r(t=() interactions here, the Cieplak model may be applicable. 

Substituent effects and the role of negative hyperconjugation in [l,2]-silyl migration and decarbonylation of methoxy(substituted-siloxy)carbenes have been investigated using quantum chemical calculations and natural bond orbital analysis (Scheme 38).62... 

Weinhold, F. Natural bond orbital analysis a critical overview of relationships to alternative bonding perspectives, 7. Comput. Chem. 2012, 33, 2363-2379. 

Rodriguez-Otero, J. Cabaleiro-Lago, E. M. Criteria for the elncidation of the pseudopericycUc character of the cyclization of (Z)-l,2,4,6-heptatetraene and its hetero-substituted analogues magnetic properties and natural bond orbital analysis, Chem. Eur. J. 2003, 9, 1837-1843. 

Reed, A. E., and Weinhold, F., Natural bond orbital analysis of near Hartree-Fock water dimer, J. Chem. Rhys. 78,4066-4073 (1983). 

Natural Atomic Orbital and Natural Bond Orbital Analysis 230 9.7 Computational Considerations 232 9.8 Examples 232 References 234 10 Molecular Properties 235 104 Examples 236 References 294 12 Transition State Theory and Statistical Mechanics 296 12.1 Transition State Theory 296 12.2 Statistical Mechanics 298 12.2.1 ans 299 12.2.2 300... 

Structures (Table 16), points towards chemical bonding, albeit very weak. In fact, a subsequent natural bond orbital analysis of the electronic structure of HeBeO, NeBeO, and ArBeO by Hobza and Schleyer [158] came to the conclusion that the essential nature of the interactions is charge transfer. For HeBeO they found that the overlap between the donor Is orbital of He with the acceptor a orbital of BeO is quite large (0.42). 

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