Ph. D. THESIS 2009

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It can be concluded that the geometry of the conf_B structure is in better agreement with the experimental data than that of the conf_A structure, on the contrary with the single crystal X-ray diffraction. 1.5.2. Bicyclo[3.3.1]nonane-3,7-dione The geometry structure of compound bicyclo[3.3.1]nonane-3,7-dione was optimized using 6-31G Pople’s basis set by B3LYP with analytical gradient method. The molecular structure of compound 2 shows two typical C=O bonds and a bicyclic structure which exhibits a chair-chair conformation. The molecular backbone conformation is identical with that of the compound 1. The selected geometrical parameters (bond lengths and bond angles) obtained at 6-31G** basis set are presented in the Table 7 (the index of atoms is shown in Figure 21). Figure 13. The optimized geometry of the diketone compound 2 obtained by DFT method using B3LYP exchange-correlation functional and 6-311++G** basis set. 19
Table 7. The selected molecular parameters of bicyclo[3.3.1]nonane-3,7-dione calculated by DFT method using B3LYP exchange-correlation function with 6- 31G** basis set. O1-C3 C3-C4 C4-H4 C4-H5 C4-C5 C5-C9 C5-C6 C3-C2 C9-C1 C9-H12 C4-C3-C2 Coord. B3LYP/6-31G** Bond lengths (Å) Angle (Degree) 20 1.2182 1.5252 1.1007 1.0941 1.5467 1.5396 1.5467 1.5252 1.5396 1.0977 116.466 1.6. Attempts of synthesis of bicyclic compounds of spiro-bis(1',5'-dioxane) type The synthesis of spiro-1,3-dioxane bicyclic compounds through acetalization process starting from bicyclo[3.3.1]nonane-3,7-dione dione 2 and different symmetrically 2,2-substituted 1,3-propanediols was an important step to create a synthon bearing two functionalized sites, critically required in macrocyclization reactions. O O + 2 HO HO R 1 R 2 7 R 1, R 2: CH 3 8 R 1, R 2: CH 2Br 1. PTSA, C 6H 6, reflux 2. K10, MW R 1 R 2 R 1, R 2: CH 3 R 1, R 2: CH 2Br R 1 R 2
Page 1 and 2: “BABES-BOLYAI” UNIVERSITY CLUJ-
Page 3 and 4: General Introduction OUTLINE Part A
Page 5 and 6: 3.6.1. Dots 188 3.6.2. 3D structure
Page 7 and 8: Part A: Synthesis and Structural An
Page 9 and 10: H 3C H 3C O O O C C O O 1a O O C C
Page 11 and 12: The two forms are in equilibrium an
Page 13 and 14: Figu re 4 . Th e 13 C-NMR APT (CDCl
Page 15 and 16: set used , the anarmonicities that
Page 17 and 18: Figure 9. ORTEP diagram for the bic
Page 19: 1.5.1. Tetramethyl 3,7-dihydroxybic
Page 23 and 24: a b Figure 14. 1 H NMR spectrum (CD
Page 25 and 26: Figure 16. 13 C NMR spectrum APT (C
Page 27 and 28: Absorbance (a. u.) Absorbance (a.u.
Page 29 and 30: icyclo[3.3.1]nonane-3,7-dione solut
Page 31 and 32: m u lt ip let a t a t δ ==1 .7 6 p
Page 33 and 34: Figure 22. 13 C NMR APT spectrum of
Page 35 and 36: Figure 24. NMR investigation of the
Page 37 and 38: (mol·l -1 ) syn 8.8 x10 -3 1.4373
Page 39 and 40: a b Figure 29. 3D FTIR spectra in s
Page 41 and 42: Figure 32. ORTEP diagram for the cy
Page 43 and 44: H2 … N3 = 1.839 Å H5 … N6 = 1.
Page 45 and 46: 2. Conclusions of the part A Differ
Page 47: 20. L. J. Bellamy, “Advanced in I
Page 50 and 51: 2. Experimental part: fabrication a
Page 52 and 53: 3 m 30 m a b Figure 4. Optical imag
Page 54 and 55: (NA 1.25) in phase-contrast (a) and
Page 56 and 57: was chosen instead of an aqueous on
Page 58 and 59: Our goal is to develope a lasser as
Page 60 and 61: Figure 15. a Optical image of gold
Page 62 and 63: the power as parameter exhibits a m
Page 64 and 65: a b Figure 21 a) Optical image of g
Page 66: 4.5.3. 3D structures The 3D structu
Page 69 and 70: Selected References 1. E. S. Wu, J.
Page 71:
VIII. J. Bosson-Ehoomann, A. Mihut,
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Ph. D. THESIS 2009

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