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Theoretical Study on Kirin-COOH PowerPoint Presentation
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Theoretical Study on Kirin-COOH

Theoretical Study on Kirin-COOH

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Theoretical Study on Kirin-COOH

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  1. Theoretical Study on Kirin-COOH Hsiao-Han Chuang and Wei-Ping Hu* Department of Chemistry and Biochemistry National Chung Cheng University 1

  2. Gas-Phase Results B3LYP/6-311+G** TS_1B 116.67(9.31) μ=10.09 TS_2A 114.90 ( 7.54 ) μ=7.37 S1 Int_A 110.50 ( 3.14 ) μ=6.22 Int_B 110.85 ( 3.49) μ=12.38 TS_1A 114.33 (6.97) μ=6.92 CIS TS_2B 110.94( 3.58 ) μ=12.18 107.36(0) μ=7.62 99.88(-7.49) μ=10.04 TD-B3LYP 83.26(0) 68.88(-14.38) TSB 8.12 μ=10.18 S0 TSA 8.33 μ=7.40 B3LYP 4.40 μ=9.08 0 μ=7.15 2

  3. TS_1B 116.7(9.3) μ=10.1 TS_2A 114.9(7.5) μ=7.4 CIS OPT TS_1A 114.3 (7.0) μ=6.9 TS_2B 110.9(3.6) μ=12.2 Int_A 110.5(3.1) μ=6.2 Int_B 110.8 (3.5) μ=12.4 107.4(0.0) μ=7.6 99.9(-7.5) μ=10.0 Int_A 92.1 (2.0)[3.6] TD andEOM-CCSD SP using CISGeom. TS_1A 91.3(1.1)[1.9] TS_2A 88.3(-1.8)[2.0] 90.1(0.0)[0.0] TS_1B 88.4(-1.7)[3.7] Int_B 78.1(-12.1 )[-1.7] TD-B3LYP OPT TS_2B 81.0(-9.2)[-3.1] 83.3(0.0) Without parentheses: relative to ground-state normal form () and [] : relative to excited-state normal form 76.1(-14.1)[-10.2] Tautomer Normal Form 68.9(-14.4)

  4. Ground-State PESB3LYP/6-311+G(d,p) TSA E = 8.3 μ=7.4 TSB E = 8.1 μ=10.2 Tautomer E = 4.4 μ=9.1 Normal Form E = 0.0 m = 7.2 Energy in kcal/mol Dipole moment in debye 4

  5. ground state with solvent (water) TSB 8.12 μ=10.18 TSA 8.33 μ=7.40 TSA -2.48(5.17) μ=10.61 4.40 μ=9.08 0 μ=7.15 B3LYP→PCM(SP) TSB -9.49(-1.84) μ=14.36 -7.65(0) μ=9.53 -7.98(-0.34) μ=12.69 TS_1A -5.73(2.24) μ=12.48 TS_2A -7.48(0.50) μ=14.89 -7.98(0) μ=10.07 Int -8.60(-0.62) μ=15.41 -8.80(-0.82) μ=13.78 B3LYP→PCM(OPT, FREQ) 5

  6. S1 state with solvent TD B3LYP/6-311+G** PCM(water) S1 90.17 Small barrier 84.14 78.03 70.32 TS_1A 2.24 μ=12.48 S0 TS_2A 0.50 μ=14.89 0 μ=10.07 B3LYP→PCM(OPT, FREQ) Int -0.62 μ=15.41 -0.82 μ=13.78 6

  7. Result Energy difference of Born-Oppenheimer energy ( Energy difference of Zero-point energy ) of ground-state (S0) Unit: ( kcal / mol )

  8. Result Energy difference of Born-Oppenheimer energy ( Energy difference of Zero-point energy ) of excited-state (S1) Unit: ( kcal / mol ) 1 -19.29以 reactant單點計算為位能零點

  9. Solvent effect

  10. Kirin-COOH in CYH

  11. Kirin-COOH in H2O ?