Natural orbitals analysis

The natural orbital analysis indicated that the major configuration for both JT states is ls ) near the minimum [86], While this configuration remains dominant for the state throughout the whole range of R, the state... 

Meta-para selection rules for chemiluminescence. Accumulated experimental results for efficiency of chemiluminescence have clearly demonstrated that meta-substituted aromatic rings emit efficiently like luciferin, but para-substituted isomers do not exhibit such a remarkable property. Meta-para selection rules for efficiency of chemiluminescence reactions have been explained by the orbital interaction modes LUMO-LUMO interaction for meta isomers and the LUMO-HOMO interaction for para isomers.5 6 The selection rules were also confirmed by natural orbital analysis of the BS solutions. Thus it is concluded that the BS and SA MO theoretical calculations are very useful for theoretical illustration of the electronic mechanisms of chemi- and bio-luminescence reactions. 

Next, the natural orbital analysis is carried out to analyze the obtained electronic structure at each optimized structure. NOs are depicted in Fig. 18.4 together with the (AP) values at BS and AP geometry. As shown in the figure, occupied magnetic orbitals are antibonding orbitals between Fe-Fe except for orbital 89. Therefore, the R calculations that all occupation numbers of occupied orbitals are equal to 2.0... 

Assessment of the anomeric effect natural orbital analysis... 

Allylmethyl-Cyclopropylmethyl-Cyclobutyl Systems. The cyclopropylmethyl cation has been the subject of semi-empirical natural orbital analysis, and the bonding analysis supports the suggestion that there is delocalization of charge throughout the species. MINDO/3 geometries have been obtained for both planar and non-planar homotropylium cation, and the results of the study show the ion to be best represented as an open species and not as a delocalized bicyclo[5,l,0]octadienyl cation, as previously suggested. ... 

Natural Atomic Orbital and Natural Bond Orbital Analysis... 

The concept of natural orbitals may be used for distributing electrons into atomic and molecular orbitals, and thereby for deriving atomic charges and molecular bonds. The idea in the Natural Atomic Orbital (NAO) and Natural Bond Orbital (NBO) analysis developed by F. Weinholt and co-workers " is to use the one-electron density matrix for defining the shape of the atomic orbitals in the molecular environment, and derive molecular bonds from electron density between atoms. 

NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS... 

The quality of the ) states has been tested through their energy and also their transition moment. Moreover from the natural orbitals and Mulliken populations analysis, we have determined the predominant electronic configuration of each ) state and its Rydberg character. Such an analysis is particularly interesting since it explains the contribution of each ) to the calculation of the static or dynamic polarizability it allows a better understanding in the case of the CO molecule the difficulty of the calculation and the wide range of published values for the parallel component while the computation of the perpendicular component is easier. In effect in the case of CO ... 

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). 

Natural population analysis of transition-metal-fluoride wavefunctions gives orbital populations that are generally consistent with the expected configurations, but with large departures from an idealized ionic picture. Table 2.4 compares the... 

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. 

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