Hiệu ứng dung môi trong phản ứng cộng aldol

SQ GlAo Dl,IC vA eAo T~O TRUONG e~1 HOC eA L~T LU~N VAN TH~C Sy Nganh : HoA HOC HI~U I1NG DUNG MO~ TRONGPHAN I1NG CONG ~~LDOI.! Can b~ huang dan: TS HQc vien: Oa lat : 2002 Bui ThQ Thanh HUYNH OINH DONG LClICAMON f)~ hoan lu~n VAn nar xm tran tr~mg bar to s1l biet on sau sAc den TS 8ili ThQ Thanh Chit nhiem {{hoa Hoa hoc, Tmong dQ.i hoc {{hoa hoc, T11 nhtcn, f)Q.i hoc 0.303252 Thermal correction to Gibbs Free Energy» 0.244542 Sum of electronic and zero -point Energies= -652.802814 Sum of electronic and thermal Energies= -652 787724 Sum of electronic and thermal Enthalpies= -652 786780 Sum of electronic and thermal Free Energies» -652.84549 POl) Ll)C uo hinh solvat hod DPCM E-Enolate # rb3Iyp/6-31+G(d,p) scrf(DPCM,Solvent=Water) scf=tight IN VACUO Dipole moment (Debye): x = 3.7717 Y= 5.6244 Z= 0.0001 Tot = 6.7719 IN SOLUTION Dipole moment (Debye): x = 4.7198 Y= 6.2110 Z= 0093 Tot = 7.8009 SCF Done : E(RB+HF-LYP) = -3 18 103955409 Convg = 0.1005D-08 -VIT = 2.0102 S**2 = 0.0000 VARIATIONAL PCM A.U after 13 cycles RESULTS -