Sciencemadness Discussion Board

Thermochemistry of safrol and derivates

howtomake - 11-9-2015 at 17:52

Guys, someone would compare data obtained by gaussian for Safrole and Bromo-safrole and other Lol, I am while trying to play a route that was used by Merck, but need to get thermochemical data, so you can spend some money on the experiment as I do not have infrared spectrophotometer will use traditional methods to quantify the products and good enthalpy will help me have a direction on heating. Generally against enthalpy of vaporization for the compounds and good, little value I to predict what temperature will heat the reaction medium and for how long. Recently I used some computational tools to predict the enthalpy and good, I'm very skeptical with my results nor references against appropriate the Web, like others colaboracem also using the Gaussian and non-optimized structures, at first used the 3d model ChemSpider but do not know how accurate the same, wanted to have various data in order to tailor it to a statistic that provides me at least a realistic error for Esperimento if anyone has interested let's move on.

howtomake - 11-9-2015 at 18:09

Quote: Originally posted by howtomake  
Guys, someone would compare data obtained by gaussian for Safrole and Bromo-safrole and other Lol, I am while trying to play a route that was used by Merck, but need to get thermochemical data, so you can spend some money on the experiment as I do not have infrared spectrophotometer will use traditional methods to quantify the products and good enthalpy will help me have a direction on heating. Generally against enthalpy of vaporization for the compounds and good, little value I to predict what temperature will heat the reaction medium and for how long. Recently I used some computational tools to predict the enthalpy and good, I'm very skeptical with my results nor references against appropriate the Web, like others colaboracem also using the Gaussian and non-optimized structures, at first used the 3d model ChemSpider but do not know how accurate the same, wanted to have various data in order to tailor it to a statistic that provides me at least a realistic error for Esperimento if anyone has interested let's move on.


Safrol thermochemistry dates

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 8 and mass 15.99491
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 8 and mass 15.99491
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 1 and mass 1.00783
Atom 20 has atomic number 1 and mass 1.00783
Atom 21 has atomic number 1 and mass 1.00783
Atom 22 has atomic number 1 and mass 1.00783
Molecular mass: 162.06808 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 490.304943472.143173937.72510
X 0.18604 0.98254 0.00000
Y 0.98254 -0.18604 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.17665 0.02495 0.02200
Rotational constants (GHZ): 3.68085 0.51978 0.45832
8 imaginary frequencies ignored.
Zero-point vibrational energy 495190.3 (Joules/Mol)
118.35332 (Kcal/Mol)
Warning -- explicit consideration of 8 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 54.43 310.90 384.12 489.53 593.19
(Kelvin) 665.67 811.48 860.13 999.09 1020.24
1093.41 1160.60 1188.95 1224.78 1244.44
1345.59 1395.69 1419.61 1536.62 1567.01
1631.95 1636.07 1660.27 1753.46 1775.85
1801.12 1831.58 1864.18 1943.47 2107.98
2210.82 2291.50 2436.38 2459.52 2593.16
2602.91 2673.77 2837.00 2906.27 3030.54
3039.56 3195.08 4866.35 4891.33 4894.75
4909.00 4922.47 4928.56 4954.59 4965.49
5057.51 5077.31

Zero-point correction= 0.188608 (Hartree/Particle)
Thermal correction to Energy= 0.195499
Thermal correction to Enthalpy= 0.196444
Thermal correction to Gibbs Free Energy= 0.155246
Sum of electronic and zero-point Energies= 0.350411
Sum of electronic and thermal Energies= 0.357302
Sum of electronic and thermal Enthalpies= 0.358247
Sum of electronic and thermal Free Energies= 0.317049

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 122.678 26.722 86.708
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 41.157
Rotational 0.889 2.981 30.284
Vibrational 120.900 20.760 15.267
Vibration 1 0.594 1.982 5.370
Vibration 2 0.645 1.817 1.992
Vibration 3 0.672 1.734 1.616
Vibration 4 0.720 1.595 1.211
Vibration 5 0.776 1.444 0.919
Vibration 6 0.820 1.333 0.758
Vibration 7 0.920 1.109 0.516
Vibration 8 0.956 1.036 0.453
Q Log10(Q) Ln(Q)
Total Bot 0.390916D-71 -71.407917 -164.422804
Total V=0 0.221599D+16 15.345568 35.334477
Vib (Bot) 0.520093D-85 -85.283919 -196.373481
Vib (Bot) 1 0.547056D+01 0.738032 1.699382
Vib (Bot) 2 0.916880D+00 -0.037688 -0.086779
Vib (Bot) 3 0.725008D+00 -0.139657 -0.321573
Vib (Bot) 4 0.545667D+00 -0.263073 -0.605747
Vib (Bot) 5 0.428387D+00 -0.368163 -0.847727
Vib (Bot) 6 0.366818D+00 -0.435550 -1.002890
Vib (Bot) 7 0.274493D+00 -0.561468 -1.292828
Vib (Bot) 8 0.250334D+00 -0.601480 -1.384959
Vib (V=0) 0.294826D+02 1.469566 3.383801
Vib (V=0) 1 0.599337D+01 0.777671 1.790653
Vib (V=0) 2 0.154435D+01 0.188746 0.434604
Vib (V=0) 3 0.138070D+01 0.140100 0.322592
Vib (V=0) 4 0.124010D+01 0.093458 0.215194
Vib (V=0) 5 0.115842D+01 0.063866 0.147056
Vib (V=0) 6 0.112013D+01 0.049267 0.113440
Vib (V=0) 7 0.107039D+01 0.029543 0.068025
Vib (V=0) 8 0.105917D+01 0.024964 0.057482
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.810964D+08 7.909001 18.211149
Rotational 0.926832D+06 5.967001 13.739528
***** Axes restored to original set *****


Br-Safrol thermochemistry date


-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 35 and mass 78.91834
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 1 and mass 1.00783
Atom 20 has atomic number 1 and mass 1.00783
Atom 21 has atomic number 1 and mass 1.00783
Atom 22 has atomic number 1 and mass 1.00783
Atom 23 has atomic number 1 and mass 1.00783
Atom 24 has atomic number 1 and mass 1.00783
Molecular mass: 241.99424 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 956.370233347.843474268.50266
X -0.16314 0.98660 0.00000
Y 0.98660 0.16314 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.09057 0.02587 0.02029
Rotational constants (GHZ): 1.88707 0.53908 0.42280
25 imaginary frequencies ignored.
Zero-point vibrational energy 582230.4 (Joules/Mol)
139.15640 (Kcal/Mol)
Warning -- explicit consideration of 4 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 209.41 779.40 872.90 889.95 948.78
(Kelvin) 1009.76 1064.03 1433.64 1454.37 1651.43
1754.66 1765.53 1927.38 2048.23 2124.49
2333.96 2628.60 2669.62 3027.43 3285.21
3934.08 4048.97 4299.83 4702.72 4759.31
4826.35 4833.76 4870.64 4932.60 5014.81
5047.18 5092.35 5104.84 5132.50 5158.26
5212.91 5312.54 5360.13 5409.61 5544.47
7575.65

Zero-point correction= 0.221760 (Hartree/Particle)
Thermal correction to Energy= 0.226236
Thermal correction to Enthalpy= 0.227180
Thermal correction to Gibbs Free Energy= 0.189743
Sum of electronic and zero-point Energies= 6.602399
Sum of electronic and thermal Energies= 6.606875
Sum of electronic and thermal Enthalpies= 6.607819
Sum of electronic and thermal Free Energies= 6.570381

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 141.965 15.310 78.794
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 42.352
Rotational 0.889 2.981 30.992
Vibrational 140.188 9.349 5.450
Vibration 1 0.617 1.907 2.730
Vibration 2 0.897 1.158 0.562
Vibration 3 0.965 1.018 0.438
Vibration 4 0.978 0.993 0.419
Q Log10(Q) Ln(Q)
Total Bot 0.530445D-87 -87.275359 -200.958941
Total V=0 0.533176D+15 14.726871 33.909873
Vib (Bot) 0.270893-101 -101.567202 -233.867125
Vib (Bot) 1 0.139490D+01 0.144543 0.332823
Vib (Bot) 2 0.291996D+00 -0.534623 -1.231016
Vib (Bot) 3 0.244424D+00 -0.611856 -1.408851
Vib (Bot) 4 0.236790D+00 -0.625636 -1.440581
Vib (V=0) 0.272288D+01 0.435028 1.001689
Vib (V=0) 1 0.198181D+01 0.297061 0.684008
Vib (V=0) 2 0.107902D+01 0.033029 0.076051
Vib (V=0) 3 0.105655D+01 0.023888 0.055005
Vib (V=0) 4 0.105324D+01 0.022525 0.051867
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.147966D+09 8.170163 18.812495
Rotational 0.132337D+07 6.121680 14.095689
***** Axes restored to original set *****

howtomake - 11-9-2015 at 18:42

Free standard entalpy from safrol is 224,21Kcl/mol and Br-safrol is 4145,88 Kcl/mol, FOR safrole and acceptable but FOR bromine safrole and Very High, will assess by other mathematicians modeos 5 , after the AM1 and one of the most inaccurate.