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Theoretical Study on Kirin-COOH

Theoretical Study on Kirin-COOH. Hsiao-Han Chuang and Wei-Ping Hu* Department of Chemistry and Biochemistry National Chung Cheng University. 1. 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. S 1. Int_A 110.50 （ 3.14 ）

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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 ?

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