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 Wysłany: Czw 19:32, 06 Sty 2011 Temat postu: tory burch boots MDA and the base cross-linking re |
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MAD and DAN AM1 base of cross-linking reaction
MA weaken the carbonyl bond cl1 a oI2 bond length is also increased. Newly generated N10 - C11 and carbonyl O12 of a plane which c1l - C13 close to vertical, to form a transition state l, N1O-cI】 stern bond order for the 02l03. N10 and the purine ring only a very weak conjugation; its Nlo__ (bond order 1.205 into 1.006 by the adenine, but remains s o6 Feature mining, resulting in a total of N10 is still with the purine ring plane. With cl1 further with the N10 was close to the formation of product 1,[link widoczny dla zalogowanych], MDA carbonyl double bond characteristics of the Central Plains and some disappear,[link widoczny dla zalogowanych], N10 - C1I - O12 and N1O-cl1 c13 bond angle of a tetrahedral angle with positive characteristics. dehydration product formed when the approximation l planar four-membered ring transition state. in which a c13 H16 standard CH bond length of 1.5 times, and, / CII - CI3 - HI6 to 809.; H16 bond order as a c13 0.402; O12 - Hl6 key level for 0344; CIl-o12 O12 bond order for the 0828.HI6 and c13 with some bonding with the same time; when Cl1 - O12 bond length increases, the H16 and o12 to strengthen the bonding, and ultimately to water molecules form of leave. the formation of product 2, the dihedral angle NI - C6 - NIO-cl1 close to l80., N10 side chain of the purine ring bond length with a single double bond in the average trend, the resulting olefinic bond and the purine ring with conjugation, N1O-cl1,[link widoczny dla zalogowanych], cl1 and cl3 cl3-cl4 a bond order, respectively l_435,[link widoczny dla zalogowanych], 1.262 and 1.497, because the carbonyl oxygen atom O15 to N10 on the proton of the lone electron bias cll, resulting in NIO -cl1 larger bond order, and C1l - C12 bond order less. When the reaction product of 2 and thymine, the side chain length of a single double bond decreases the average trend, the formation of a N17 TS3 bond order when the c14 is 0.460. At this point NI7 have deviated from the plane A and T bases, is conducive to electron cloud on the N17 to the C14 LUMO provide electronic; with NI7 further with C14 to form a stable close to the energy of the product .3.2 Figure 3 shows,[link widoczny dla zalogowanych], MDA and G, A generates an activation energy of the transition state, respectively: 728.50,711.05 kJ/too1. The activation energy of chemical kinetics by the general high standards of value, but the enzyme in organisms (such as alkyl dismutase) with the participation of the activation energy of the actual value should be lower than the above. The generated transition state transition state 2 and 3 base pairs in both the activation energy of the reaction with MDA were very low, so , the reaction of the first steps of its dynamic control. In contrast, MDA and the formation of the transition state A and G 1 in the formation of the low activation energy of transition state l, the former were more favorable kinetics. From the point of view of thermodynamics. MDA G and c and the total energy change of reaction are: a cd. + B eleven island day a = a 347l6kJ, tool; reaction with the A and T are the total energy change: & name removed. T + boas a & one eye one: a 30490k / / too1. Therefore, MDA and the response of G and c thermodynamically than its reaction with the A and T were more conducive to the frontier molecular orbital .3.3 5a we can see from the table. MDA and the G reaction the frontier orbital energy order of the relevant ELUMO.M1] A-EHo ~, 0.G <ELtn ~ o.G a West 0 ∞. MDA; 5b we can see from the table, MDA and A response to the order of the relevant frontier orbital for the ELtr,,, 01 a Eao ~, 0. (HILL 0. Ngong 0 ∞ .. A reaction similar to the principle of the frontier orbital energy by matching the G or A, the HOMO and LUMO relative to the role of MDA, the results of an electron from base flow to the MDA, which is electron-rich base that contains oxygen and nitrogen atoms of the characteristics of the charge distribution is consistent .3.4 we can see from Table 6, G or A transition state with the MDA reaction of l,, N10, on the negative charge transfer to the c1l. At this point the newly generated key is still weak, Nl0 only a small amount of the charge to the CI1 MU 033 from the reduction of a G to a 0.30, the A's a 0_36 reduced to a 0.19. proton Collaborative involved in the reaction of C11 on the one hand to accept the Nl0 electronics, on the other hand Youxiang O12 transmission of electronic, cll on the net result is an increase in positive charge, which is conducive to Nl0 further charge transfer to C11. the formation of the product l When the larger purine ring alternating positive and negative charge distribution has been greatly reduced. form a transition state 2:00, C11 and H16 and O12 and c12 are separated, resulting in o12 and the positive charge on the negative charge on the H16
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