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References in periodicals archive ?
Considering the frontier molecular orbitals rules related to relative reactivity and taking into account the HOMO-LUMO energy gap for 3a, 4a and 5a (see Table3), it can be said that the smaller energy gap of 3a allowed it to react more efficiently than 4a and 5a with both electron rich and electron poor reagents.
Keywords: Bissulphonylation, X-ray diffraction, Density Functional Theory, Natural Bond Orbital analysis, Frontier Molecular Orbital, Nonlinear optical properties.
[The energies of frontier molecular orbitals (E.sub.[beta]HOMO], [E.sub.[alpha]LUMO], and [E.sub.[beta]LUMO), Mulliken atomic spin densities ([MATHEMATICAL EXPRESSION NOT REPRODUCIBLE IN ASCII]), Mulliken atomic charges of [X.sup.3] ([MATHEMATICAL EXPRESSION NOT REPRODUCIBLE IN ASCII]), and the net charge of the most positive hydrogen atom ([Q.sub.H]) are the most important variables to correlate with lnQ and e.
In order to explore the reactivity and electronic transitions, the frontier molecular orbital study of compound 1 was conducted by using the B3LYP/6-31G(d,p) level of DFT [17].
Key words: Neurada procumbens, Density Functional Theory, Natural Bond Orbital analysis, Frontier Molecular Orbital, Nonlinear optical properties
MS3 TY3 Gas Solvent Gas Solvent Dihedral C1-C2-N3-C4 33.16 32.87 34.88 35.05 angle C2-N3-C4-C5 70.94 70.89 70.32 70.27 Bond length N3-C4 1.431 1.431 1.429 1.428 C10-C11 1.484 1.484 1.483 1.484 TY6 Gas Solvent Dihedral C1-C2-N3-C4 35.20 35.45 angle C2-N3-C4-C5 69.60 69.20 Bond length N3-C4 1.429 1.428 C10-C11 1.483 1.484 Table 2: Frontier molecular orbital energies and energy gaps of MS3, TY3 and TY6.
This can be attributed to the adsorption of the gas molecules that leads to the formation of a novel state near the Fermi level [21], and as a consequence, the conductivity of our introduced anatase Ti[O.sub.2] would be enhanced, which is in agreement with the conclusion induced by the frontier molecular orbital theory.
We nd that the narrow density of states of N- doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of electrodes are responsible for the observed NDR behavior.
The collected data from the frontier molecular orbitals (HOMO-LUMO) analysis of thioureas 2a and 2b are recorded in Table 3 and illustrated in Figure 2.
Considering the similarity of their geometries, C219 and C219' are chosen to exhibit the frontier molecular orbitals for 1, C219, 2 and 1', C219', 2', 4 and 4' are used to show the frontier molecular orbitals for 35 and 3'-5' respectively.
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