ライフサイエンスコーパス: frontier orbital

1 ach to the Mn(v) horizontal lineO (dpi-ppi)* frontier orbital.

2 nity of PVPP towards phenols is related with frontier orbitals.

3 mall energy differences between all adjacent frontier orbitals.

4 g and thereby obtaining information on their frontier orbitals.

5 ificantly different relative energies of the frontier orbitals.

6 groups of the donor (those derived from the frontier orbitals 2e and 6a(1) of the isolated methoxy g

7 I) d(pi) orbital and one of the two thiolate frontier orbitals, a condition that is absent in the Fe(

8 Charge and frontier orbital analyses suggest that charge transfer m

9 The optical spectra, along with frontier orbital analysis, show that the assumption that

10 Analysis of frontier orbitals and geometries, B3LYP/6-31G(d)//B3LYP/

11 rized using electrostatic potential maps and frontier orbital calculations.

12 The frontier orbitals consistently and simply indicate high

13 and, conventional reactivity indices such as frontier orbital density take only the electronic state

14 the electronic gap and a modification of the frontier orbitals directly associated with the formation

15 dealized C3 symmetry) with doubly degenerate frontier orbitals, (e)(3) = [|mL +/- 2>](3) = [x(2) - y(

16 structure highlights the controlling role of frontier orbital effects underpinning the catalytic perf

17 on individual MD snapshots show significant frontier orbital electronic population on the bridge in

18 onic decoupling to investigate geometric and frontier orbital electronic properties of almost undistu

19 We show for the first time that the frontier orbital energetics (conduction band minimum (CB

20 Despite similar Ti frontier orbital energies demonstrated by these spectra,

21 energy of the deep blue dopant and the high frontier orbital energies of hosts needed to transport c

22 Moreover, calculations on the frontier orbital energies of PhobPMe isomers and their b

23 data, in terms of the absolute and relative frontier orbital energies of their constituent [porphina

24 1,2,5]thiadiazole) (E-BBTD-E)} that regulate frontier orbital energy levels and progressively increas

25 te that modulation of semiconducting polymer frontier orbital energy levels can drive spectral shifts

26 the devices is related to the offset of the frontier orbital energy levels of the donor and acceptor

27 tching is that it induces a downshift of the frontier orbital energy levels of the station it is on (

28 This reflects both the dependence of the frontier orbitals for the semiconducting nanotubes on th

29 important finding in our simulations is that frontier orbitals HOMO and LUMO undergo substantial stab

30 ant than the symmetries of the substituent's frontier orbitals in determining the mode of bond locali

31 -orbit coupling in lifting the degeneracy of frontier orbitals in highly symmetric thallium cluster a

32 ith the carbonyl compounds, and (4) negative frontier orbital interaction values DeltaDeltaE(PhC(O)H)

33 ity index, Omega, based on electrostatic and frontier orbital interactions gives a good correlation w

34 imensional aromaticity as a result of strong frontier orbital interactions.

35 y of femtosecond X-ray spectroscopy to probe frontier-orbital interactions with atom specificity.

36 of solvation on the relative energies of the frontier orbitals is equally important and may even reve

37 tures and discernible activity trends at the frontier orbital level: (1) increasing the number of flu

38 h the pi* orbital of the ligand, making both frontier orbitals localized at the organic linker.

39 ensity functional theory methods, the ligand frontier orbital lying closer to the Fermi energy of the

40 A simplified version of the frontier orbital model for a noncovalent dimer is used t

41 The DFT-computed frontier orbital of the relevant protein segments sugges

42 markable effects on the energy levels of the frontier orbitals of Au25(SR)18(-) nanoclusters.

43 provide the tools to visualize not only the frontier orbitals of chemical reaction partners and prod

44 suggest that the effect of borylation on the frontier orbitals of each donor helps to explain differe

45 mented by analyzing the electron density and frontier orbitals of key reaction intermediates.

46 al data and an analysis of the DFT-predicted frontier orbitals of likely intermediates, were used to

47 The frontier orbitals of the (nacnac)Cr(II) fragment direct

48 Calculation of the charge and frontier orbitals of the aromatic donor (HOMO) and the N

49 Further spin density distribution and the frontier orbitals of the computed species suggest that t

50 ering dynamics perturbed the energies of the frontier orbitals of these structures, as determined thr

51 culations have revealed the concentration of frontier orbitals on the fullerene cage and a narrow dis

52 Inspection of the frontier orbital ordering of 1 shows a relatively small

53 e show that mesomeric effects delocalize the frontier orbitals over the substituents recovering stron

54 ction were also probed by Fukui function and frontier-orbital overlap analysis in combination with pr

55 A frontier orbital perspective, looking at the interaction

56 orbital description, which provides a set of frontier orbitals populated by Fe 3d electrons.

57 A detailed analysis of the frontier orbitals provided by the electronic structure c

58 A frontier orbital scheme provides molecular insight into

59 An analysis of the frontier orbitals suggests this superexchange pathway to

60 ed wide enough to include one of the cluster frontier orbitals, the current blockade is lifted and ch

61 It is found that a frontier orbital which is a mixing state between the e(g

62 e electron affinity and maintain delocalized frontier orbitals while significantly decreasing the tra

63 energy conformation maximizes overlap of the frontier orbitals while simultaneously minimizing interm

64 N(2) to two Zr centers, availability of the frontier orbitals with appropriate symmetry, and inflexi

65 sitions for the agents tested and overlap of frontier orbitals within the nucleophilic loci of the NC