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  • Senyawa Muatan: Eg E - E (Ev)

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    This document contains data from computational chemistry calculations on several kurkumin compounds labeled as Kurkumin 2, 3, 4, and 5. For each compound, the document lists atomic charges, energies such as HOMO, LUMO, and band gap, polarizability, and log P values calculated using different methods such as MM+ and AM1. Energies are also listed for each compound from MM+ and AM1 calculations.

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    This document contains data from computational chemistry calculations on several kurkumin compounds labeled as Kurkumin 2, 3, 4, and 5. For each compound, the document lists atomic charges, energies such as HOMO, LUMO, and band gap, polarizability, and log P values calculated using different methods such as MM+ and AM1. Energies are also listed for each compound from MM+ and AM1 calculations.

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    © All Rights Reserved
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    Download as docx, pdf, or txt
    19 views4 pages

    Senyawa Muatan: Eg E - E (Ev)

    Uploaded by

    vloger gemes
    This document contains data from computational chemistry calculations on several kurkumin compounds labeled as Kurkumin 2, 3, 4, and 5. For each compound, the document lists atomic charges, energies such as HOMO, LUMO, and band gap, polarizability, and log P values calculated using different methods such as MM+ and AM1. Energies are also listed for each compound from MM+ and AM1 calculations.

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    © All Rights Reserved
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    of 4

    Senyawa Muatan

    C1 C2 C3 C4 C5 C6 C7 C8 C9
    -0.111 -0.067 -0.163 0.098 -0.220 -0.064 -0.018 -0.256 0.268

    Muatan
    C10 C11 C12 C13 C14 C15 C16 C17 C18
    -0.265 0.282 -0.246 -0.037 -0.116 -0.079 -0.164 0.089 -0.219
    Kurkumin 2

    Muatan
    C19 O20 O21 O22 023 - - - -
    -0.059 -0.303 -0.292 -0.246 -0.250

    Energi HOMO Energi LUMO Energi Band Gap Polarisability


    Log P
    (eV) (eV) Eg = ELUMO - EHOMO (eV) (Å3)
    -8.958046 -0.757007 8.201039 34.00 1.85

    Energi
    MM+ AM1
    (kcal/mol) (kcal/mol)

    26.606742 -4395.4032
    Senyawa Muatan
    C1 C2 C3 C4 C5 C6 C7 C8 C9

    -0.078 0.098 0.052 0.038 -0.189 -0.096 -0.019 -0.254 -0.270

    Muatan
    C10 C11 C12 C13 C14 C15 C16 C17 C18

    -0.265 0.282 -0.243 -0.036 -0.086 -0.104 -0.146 0.079 -0.010


    Kurkumin 3

    Muatan
    C19 O20 O21 O22 C23 O24 O25 O26 C27
    -0.130 -0.297 -0.297 -0.211 -0.067 -0.255 -0.248 -0.235 -0.071

    Energi Band Gap


    Energi Homo (eV) Energi Lumo (eV) Polarizability ( Å3) Log P
    Eg= ELUMO - EHOMO (eV)
    -8.704363 -0.7530017 7.9513613 38.95 -0.14

    Energi

    MM+ AM1

    32.916402 -5137.9188
    Senyawa Muatan
    C1 C2 C3 C4 C5 C6 C7 C8 C9
    -0.049 -0.127 0.072 0.022 0.024 -0.169 -0.023 -0.252 0.267

    Muatan
    C10 C11 C12 C13 C14 C15 C16 C17 C18
    -0.268 0.276 -0.258 -0.007 -0.070 -0.120 0 0.057 0.038
    Kurkumin 4

    Muatan
    C19 O20 O21 O22 O24 O25 O27 O29 O30
    -0.115 -0.297 -0.300 -0.211 -0.254 -0.232 -0.234 -0.243 -0.212

    Energi HOMO Energi LUMO Energi Band Gap Polarisability


    Log P
    (eV) (eV) Eg = ELUMO - EHOMO (eV) (Å3)
    -8.750567 -0.8958436 7.8547234 43.89 -2.12

    Energi Energi
    MM+(pertama) AM1(pertama) MM+(kedua) AM1(kedua)
    (kcal/mol) (kcal/mol) (kcal/mol) (kcal/mol)
    38.841523 -5878.0681 37.309142 -5878.4886
    Senyaw
    Muatan
    a
    C1 C2 C3 C4 C5 C6 C7 C8 C9
    -0.102 -0.072 -0.096 0.096 -0.155 -0.070 -0.015 -0.259 0.271

    Muatan
    C10 C11 C12 C13 C14 C15 C16 C17 C18
    -0.265 0.280 -0.243 -0.037 -0.108 -0.085 -0.096 0.090 -0.154
    Kurkumin 5

    Muatan
    C19 O20 O21 C22 O23 C24 C25 O26 C27
    -0.069 -0.300 -0.292 -0.243 -0.248 -0.181 -0.167 -0.251 -0.181

    Energi Band Gap


    Energi Homo (eV) Energi Lumo (eV) Eg= ELumo – Ehomo Polarizability ( Å3) Log P
    (eV)
    -8.764346 -0.6265278 8.1378182 41.34 2.46

    Energi
    MM+ AM1
    22.582855 -5523.7614

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