Z matrix mark 45 theory and paper version one annette ready

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Z matrix mark 45 theory and paper version one annette ready

  1. 1. MARK 45= -223.448 KJ/MOL E(kcal/mol) = -284,877.63-
  2. 2. • Number of atoms: 21 • Molecular multiplicity: 2 • Molecular charge: 0 • Dipole moment (Debye): 0.68 • • E(Hartree) = -453.9810177 • E(kcal/mol) = -284,877.63- in avogagro get 223,448 kilojoules/mol–j5
  3. 3. • ---Thermochemistry at 298.15 K--- • ZPE (Hartree/molecule) = 0.197372 • ZPE (kcal/mol) = 123.853 • E (kcal/mol) = 128.503 • H (kcal/mol) = 129.096 • G (kcal/mol) = 102.874 • S (cal/mol-K) = 87.948
  4. 4. lowest -11.0555 homo j5 -0.0604 lumo 0.2028 higest 1.855 diff homo lumo -0.2632
  5. 5. • Aa slideshare MARK 45 GAMESS Z MATRIX AFTER BAJUE • • ! File created by the GAMESS Input Deck Generator Plugin for Avogadro • $BASIS GBASIS=STO NGAUSS=3 $END • $CONTRL SCFTYP=ROHF RUNTYP=ENERGY MULT=2 $END • • $DATA • Title • C1 • C 6.0 -6.332900.18750 1.50950 • C 6.0 -5.38240 -0.771701.50780 • C 6.0 -4.10710 -0.125401.50660 • C 6.0 -4.273401.20300 1.50740 • C 6.0 -5.701901.57030 1.50940 • H 1.0 -7.39840 0.01230 1.51070 • H 1.0 -5.54230 -1.83810 1.50750 • H 1.0 -5.98310 2.12800 2.40710 • H 1.0 -5.98530 2.12890 0.61290 • C 6.0 -0.292502.458601.50370 • C 6.0 -1.261303.47620 1.50510 • C 6.0 -2.625003.16890 1.50640 • C 6.0 -2.984401.83570 1.50620 • C 6.0 -2.010500.81100 1.50480 • C 6.0 -0.660101.11230 1.50350 • H 1.0 -0.93750 4.51340 1.50520 • H 1.0 -3.37200 3.95470 1.50750 • H 1.0 0.09720 0.33710 1.50240 • C 6.0 -2.67760 -0.549301.50480 • H 1.0 -2.42060 -1.11210 2.40650 • H 1.0 -2.42250 -1.11120 0.60190 • $END
  6. 6. • MARK 45 GAUSSAIAN Z MATRIX AFTER BAJUE • • %NProcShared=2 • #n B3LYP/6-31G(d) Opt Freq gfoldprint pop=full • • Title • • 0 1 • C -6.332900.18750 1.50950 • C -5.38240 -0.77170 1.50780 • C -4.10710 -0.12540 1.50660 • C -4.273401.20300 1.50740 • C -5.701901.57030 1.50940 • H -7.39840 0.01230 1.51070 • H -5.54230 -1.83810 1.50750 • H -5.98310 2.12800 2.40710 • H -5.98530 2.12890 0.61290 • C -0.292502.45860 1.50370 • C -1.261303.476201.50510 • C -2.625003.16890 1.50640 • C -2.984401.83570 1.50620 • C -2.010500.81100 1.50480 • C -0.660101.11230 1.50350 • H -0.93750 4.51340 1.50520 • H -3.37200 3.95470 1.50750 • H 0.09720 0.33710 1.50240 • C -2.67760 -0.54930 1.50480 • H -2.42060 -1.11210 2.40650 • H -2.42250 -1.11120 0.60190 • •
  7. 7. • Job type: Single-point energy calculation plus second derivatives, including harmonic vibrational analysis • Method: Hartree-Fock (HF) • Basis set: STO-3G • SCF Type: Restricted Hartree-Fock (RHF) • Stoichiometric formula: C12H6O4 • • Number of atoms: 22 • Molecular multiplicity: 1 • Molecular charge: 0 • Dipole moment (Debye): 542.11 • • E(Hartree) = -745.3054435 • E(kcal/mol) = -467686.62
  8. 8. • • Program terminated normally: No • • -----------------ADDITIONAL INFORMATION----------------- • • ---Calculated Charges--- • Atom Mulliken Lowdin • 1 C -4.00 -4.00 • 2 C -4.00 -4.00 • 3 C -4.00 -4.00 • 4 O -2.00 -2.00 • 5 C -4.00 -3.99 • 6 C -0.75 -0.85 • 7 H -0.99 -0.81 • 8 C +3.96 +3.80 • 9 C +4.00 +4.00 • 10 C +3.99 +4.00 • 11 H +1.00 +1.00 • 12 H +1.00 +1.00 • 13 O -1.22 -1.14 • 14 O -2.00 -2.00 • 15 O -2.00 -2.00 • 16 C -4.42 -3.66 • 17 C +4.42 +3.66 • 18 C +3.99 +4.00 • 19 H +1.00 +1.00 • 20 H +1.00 +1.00 • 21 C +4.00 +4.00 • 22 H +1.00 +1.00
  9. 9. ENERGY OF H ABSTRACTION • NBO—GIVES BINDING ENERGY • NBO-KI • MULLIKEN KI • KI-EXP
  10. 10. • Ring strain • Main article: Ring strain • • According to the VSEPR theory of molecular bonding, the preferred geometry of a molecule is that in which both bonding and non-bonding electrons are as far apart as possible. In molecules, it is quite common for these angles to be somewhat compressed or expanded compared to their optimal value. This strain is referred to as angle strain, or Baeyer strain.[8] The simplest examples of angle strain are small cycloalkanes such as cyclopropane and cyclobutane, which are discussed below. Furthermore, there is often eclipsing in cyclic systems which cannot be relieved. • Strain of some common cycloalkane ring-sizes[1] Ring size Strain energy (kcal/mol) Ring size Strain energy (kcal/mol) • 3 27.5 10 12.4 • 4 26.3 11 11.3 • 5 6.2 12 4.1 • 6 0.1 13 5.2 • 7 6.2 14 1.9 • 8 9.7 15 1.9 • 9 12.6 16 2.0 • • In principle, angle strain can occur in acyclic compounds, but the phenomenon is rare. • Small Rings
  11. 11. • Cyclohexane is considered a benchmark in determining ring strain in cycloalkanes and it is commonly accepted that there is little to no strain energy.[1] In comparison, smaller cycloalkanes are much higher in energy due to increased strain. Cyclopropane is analogous to a triangle and thus has bond angles of 60°, much lower than the preferred 109.5° of an sp3 hybridized carbon. Furthermore, the hydrogens in cyclopropane are eclipsed. Cyclobutane experiences similar strain, with bond angles of approximately 88° (it isn't completely planar) and eclipsed hydrogens. The strain energy of cyclopropane and cyclobutane are 27.5 and 26.3 kcal/mol, respectively.[1] Cyclopentane experiences much less strain, mainly due to torsional strain from eclipsed hydrogens, and has a strain energy of 6.2 kcal/mol.
  12. 12. • The heat of formation (ΔHfo) of a compound is described as the enthalpy change when the compound is formed from its separated elements.[3] When the heat of formation for a compound is different from either a prediction or a reference compound, this difference can often be attributed to strain. For example, ΔHfo for cyclohexane is -29.9 kcal/mol while ΔHfo for methylcyclopentane is -25.5 kcal/mol.[1] Despite having the same atoms and number of bonds, methylcyclopentane is higher in energy than cyclohexane. This difference in energy can be attributed to the ring strain of a five-membered ring which is absent in cyclohexane. Experimentally, strain energy is often determined using heats of combustion which is typically an easy experiment to perform.
  13. 13. • This paper will discuss that the 10 member and nine members ring in enediyne chromophores c 1027 • The primary mechanism utilized by nine member enediyne producing organisms of interest the most biologically relevant species is the enediyne diradical. • • The mode of action of nine membered enediynes, which is generally accepted is the ability to produce single stranded or double stranded DNAlesions, this short paper will look at c1027, and the common me thechism which includes only three species mark 45, mark 45 ANION amd mark 48 H-ABSTRACTOR
  14. 14. • biological importance of plants • • begin from "the nine -membered chromoprotein family of enediynee has steadily grown of if 12th of thing that up and chief • the antroquinone bridge repeats it self in the three molecules • lets remove it using Maestro and make calculations on Mark 45, mark 45 ANION , an mark 48, lets assume a solvent free system. lets use MP2, RHF/6-311G, and B3YL •
  15. 15. • • look at the 3 species as transition states-they are actually-a family all nine national products is having a common remember system • bicyclo[7.3.0] dodecjadiynene • • the nine natural pru thatcts are that's: necarzinostatin, kedarcidin, c-1027 fifth with, an maduropeptin and N that1199A2

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