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Calculated Relative Energies and Bond Lengths of NgOH+ at Theoretical Levels

This report presents calculated relative energies and bond lengths of NgOH+ at various theoretical levels, including Cl-NgO and OH-ArO bonds. Insights are provided on electron affinity and reactive sites for NCOArO- and other compounds.

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Calculated Relative Energies and Bond Lengths of NgOH+ at Theoretical Levels

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  1. 進 度 報 告 日期: 2005/09/10 1. Cl-NgO 2. OH-ArO 3.(a) FO-ArO (b) NO2-ArO (c) NC-ArO, CN-ArO 4. Li+ArO, Be2+ArO 5. (ArO)2H+

  2. TS

  3. -OHNgO

  4. electron affinity (kcal/mol) exp F 78.4 OH 42.2

  5. FO-ArO NO2-ArO

  6. NC-ArO CN-ArO

  7. NC-ArO CN-ArO

  8. ArOLi+ ArOBe2+

  9. Calculated relative energies (in kcal/mol) of NgOH+

  10. Calculated relative energies (in kcal/mol) of FNgO-

  11. Calculated relative energies (in kcal/mol) of NgOH+

  12. Table 1. Calculated bond lengths (in Å) of NgOH+ at various theoretical levels

  13. (ArO)2H+

  14. NC-ArO

  15. CN-ArO

  16. NC-ArO CN-ArO

  17. NCHeH TS2 TS1 0.739 2.028 110.1 1.943 (1.939) 1.199 (1.207) 1.196 78.5 (78.1) 0.752 (0.754) MP2/6-31+G** ( ) MP2/aug-cc-pVDZ 141.5 (143.2)

  18. NCHeH TS2 (reactant site)

  19. NCArH

  20. NCOArO-

  21. NBeHeO- BCHeO- OBHeO- CNHeO-

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