Frontier molecular orbital energies

Emphasis was put on providing a sound physicochemical basis for the modeling of the effects determining a reaction mechanism. Thus, methods were developed for the estimation of pXj-vahies, bond dissociation energies, heats of formation, frontier molecular orbital energies and coefficients, and stcric hindrance. 

Chen, J.W., Kong, L.R., Zhu, C.M., Huang, Q.G., Wang, L.S. (1996) Correlation between photolysis rate constants of polycyclic aromatic hydrocarbons and frontier molecular orbital energy. Chemosphere 33, 1143-1150. 

FIGURE 3. Frontier molecular orbital energies (eV) and representations of the coefficients of acrolein, protonated acrolein and the acrolein-trifluoroborane complex101. Geometry optimizations were performed at the AMI1 °2,103 level of theory orbital energies and electronic distributions were determined at HF/3-21G104-107... 

A few years later, Apeloig and Kami reported ab initio calculations of the structure, frontier molecular orbital energies and Mulliken charge distributions in a series of substituted silenes of structure RHSi=CH2 and H2Si=CHR, which indicated that all four of the substituents in the Brook silenes contribute to the reduction in Si=C bond polarity that was suggested to give rise to their unusual stability58. Their systematic study led to the conclusion that Si=C bond polarity is reduced by the presence of [Pg.995]

Huang, Q.G., Kong, L. and Wang, L. (1996). Applications of Frontier Molecular Orbital Energies in QSAR Studies. Bull.Environ.Contam. Toxicol., 56, 758-765. 

Table 4. Frontier molecular orbital energies (eV) and bond order for dienophiles...

Table 5. Frontier molecular orbital energy gaps (eV) between reactants computed...

Table 6. Frontier molecular orbital energies for transition state structures for...

Table 12. Frontier Molecular Orbital energy change (eV) necessary to transform reactants into transition state structures...

Table 16. Frontier molecular orbital energy (eV) changes going from reactants to transition state structures with acetylene as a dienophile computed with the AMI...

Table 48. The frontier molecular orbitals and frontier molecular orbital energy changes (eV) for the cyclopropane addition to cyclopentadiene and to 3,5-dichloro-...

B.C. Popere, et al. Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers. Chemical Science, 2012. 3(10) p. 3093-3102. 

Huang, Q.-G., L. Kong, and L.S. Wang. 1996. Application of frontier molecular orbital energies in QSAR studies. Bull. Environ. Contam. Toxicol. 56(5) 758-765. 

Figure 6.14 Frontier molecular orbital energy diagram showing the interaction of the orbital with the frans-carboxylate Jt and jt orbitals.

Fig. 2.1 The Walsh diagram of frontier molecular orbital energies for CO2 in its linear and bent state. Reprinted with permission from [1]. Copyright (2007) American Chemical Society...

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