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11-2. In terms of the Hückel bond integral B, what is the HOMO-LUMO energy weraration in benzene? In butadiene? In a comjugated chain molecule with 11-2. In terms of the Hückel bond integral B,...
1. a) What are the atomic orbitals that make up: i) Benzene: homo, lumo, homo-2, lumo+2...
1. a) What are the atomic orbitals that make up: i) Benzene: homo, lumo, homo-2, lumo+2 ii) Butadiene: homo, lumo, homo-1,lumo+1 iii) Formaldehyde: homo and lumo. - to what number molecular orbitals do these belong? iii) b) For the ten molecular orbitals of N2, what are their characteristics? What are the characteristics features of each bonding and antibonding orbital? How do the Pi 2p and the Pi*2p molecular orbitals differ in relative spatial orientation?
1. a) What is the homo and lumo for formaldehyde? What combinations of atomic orbitals make...
1. a) What is the homo and lumo for formaldehyde? What combinations of atomic orbitals make up the homo and lumo of formaldehyde? (give detailed epxlanation) b) What is the homo and lumo of Benzene and Butadiene? How many nodes does each m.o contain? c) What are the changes in shape of both ammonia and BF3 moieties in the complex compared to their corresponding monomer structures?
i just want to verify i solved this correctly. for the energy diagram i had HOMO as E2 and LUMO as E3. For the pi bond energy i ended up getting Eπ = 3 alpha + 2 beta + square root 2 beta 1. Usin...
i just want to verify i solved this correctly. for the energy
diagram i had HOMO as E2 and LUMO as E3. For the pi bond energy i
ended up getting Eπ = 3 alpha + 2 beta + square root 2 beta
1. Using Hückel Molecular Orbital theory for cyclooctatetraene2 (CaHe2: a. Show an energy level diagram for C3Hs2 with all of the possible energy levels in the pi bond system, and indicate the positions of the HOMO and...
Report the HOMO/LUMO energy gap for each molecule. Calculate the corresponding wavelength for each energy difference....
Report the HOMO/LUMO energy gap for each molecule. Calculate the corresponding wavelength for each energy difference. Arrange the dye molecules in order of increasing wavelength. Does this trend agree with the trend observed in Part 3 of this lab? What is the HOMO/LUMO gap dependent on ? Data and Results 1,1'-diethyl-4,4'-cyanine iodide 1,1'-diethyl-4,4'-carbocyanine iodide 1,1'-diethyl-4,4'-dicarbocyanine iodide HOMO (eV) -9.813 -9.133 -8.766 LUMO (eV) -2.339 -2.236 -2.189 respectively
Cyclobutadiene is an anti-aromatic molecule. What was your calculated HOMO-LUMO gap for cyclobutadiene? Would you expect...
Cyclobutadiene is an anti-aromatic molecule. What was your calculated HOMO-LUMO gap for cyclobutadiene? Would you expect this molecule to be paramagnetic or diamagnetic based on the calculated gap? The HOMO-LUMO gap I got using Webmo was 0.012 eV. 2. 11-cis-retinal plays a role in our vision. When an electron gets promoted it becomes easier to the cis-bond to rotate to the trans-isomer. What color light causes the promotion of an electron from the HOMO-LUMO for that molecule? 3. Pentacene has...
Q 2(a) [70 Marks] The secular equations for describing the overlap of the four unhybridised p orb...
Q 2(a) [70 Marks] The secular equations for describing the overlap of the four unhybridised p orbitals in butadiene (shown above) lead to a matrix of the form H11- ES ES12 H13- ES13H14-ES14 H21- ES21 H22- ES22 H23 - ES23 H24- ES24 H31- ES31 H32 - ES32 H33 - ES33 H34- ES34 41 - ES41 H42 - ES42 H43- ES43 H44- ES44 where Hy is the Hamiltonian integral for orbitals i and j and Sj is the overlap integral for...
(a) What is Hückel theory? Why is it used? What assumptions does it make? (b) Consider...
(a) What is Hückel theory? Why is it used? What assumptions does it make? (b) Consider hexatriene, how many molecular orbitals would you expect there to be? (C) Write the secular determinant for the hexatriene system. (d) Using Hückel approximations, re-write the Hückel secular determinant using the appropriate variables, and explain what the variable represent. (e) Determine the energies of the molecular orbitals (1) Determine the total energy of the -electronic energy in hexatriene (9) Hückel theory is meant as...
6. Consider the bond vibration of a homo-atomic diatomic molecule. In the harmonic approximation the vibrational...
6. Consider the bond vibration of a homo-atomic diatomic molecule. In the harmonic approximation the vibrational energy levels are given by, Where v = 0,1,..., and w = 6.1 x 1014 5-1. Let us assume this vibrational mode is IR active. A photon of energy E = hc/, is absorbed by the molecule and induces a fundamental vibrational transition. (a) What is the wavelength of the resulting IR absorption peak in nm? [6 marks] (b) Is it reasonable to assume...
please answer 1-4 &6 Questions The energy of UV light is 70 kcal/mole at 400 nm...
please answer 1-4 &6
Questions The energy of UV light is 70 kcal/mole at 400 nm and 140 kcal/mole at 200 nm. Why is UV radiation damaging to the eyes and skin? (Hint: Think about the energy required to break a C-C bond.) 2. Which is more energetic: 235 nm or 325 nm light? Explain. 3.) Why is UV spectroscopy used more frequently in organic chemistry than visible spectroscopy? 4. Using the structure of methyl orange as an example, draw...
b) Benzene and ar Please fint mPle in the Picte: ter ange) fxoni low Estimating the...
b) Benzene and ar Please fint mPle in the Picte: ter ange) fxoni low Estimating the delocalization energy within the Hückel appr tonian matrix Example 10E.2 Use the Hickel approxination to find the energies of the π s of cyclobutadiene, and estimate the delocalization αβ000 energy Method Set for butadiene, but note that atoms A and D are also now neigh bours Then solve for the roots of the secular equation and assess the total π-bond energy. For the delocalization...
i just want to verify i solved this correctly. for the energy
diagram i had HOMO as E2 and LUMO as E3. For the pi bond energy i
ended up getting Eπ = 3 alpha + 2 beta + square root 2 beta
1. Using Hückel Molecular Orbital theory for cyclooctatetraene2 (CaHe2: a. Show an energy level diagram for C3Hs2 with all of the possible energy levels in the pi bond system, and indicate the positions of the HOMO and...
Q 2(a) [70 Marks] The secular equations for describing the overlap of the four unhybridised p orbitals in butadiene (shown above) lead to a matrix of the form H11- ES ES12 H13- ES13H14-ES14 H21- ES21 H22- ES22 H23 - ES23 H24- ES24 H31- ES31 H32 - ES32 H33 - ES33 H34- ES34 41 - ES41 H42 - ES42 H43- ES43 H44- ES44 where Hy is the Hamiltonian integral for orbitals i and j and Sj is the overlap integral for...
(a) What is Hückel theory? Why is it used? What assumptions does it make? (b) Consider hexatriene, how many molecular orbitals would you expect there to be? (C) Write the secular determinant for the hexatriene system. (d) Using Hückel approximations, re-write the Hückel secular determinant using the appropriate variables, and explain what the variable represent. (e) Determine the energies of the molecular orbitals (1) Determine the total energy of the -electronic energy in hexatriene (9) Hückel theory is meant as...
6. Consider the bond vibration of a homo-atomic diatomic molecule. In the harmonic approximation the vibrational energy levels are given by, Where v = 0,1,..., and w = 6.1 x 1014 5-1. Let us assume this vibrational mode is IR active. A photon of energy E = hc/, is absorbed by the molecule and induces a fundamental vibrational transition. (a) What is the wavelength of the resulting IR absorption peak in nm? [6 marks] (b) Is it reasonable to assume...
please answer 1-4 &6
Questions The energy of UV light is 70 kcal/mole at 400 nm and 140 kcal/mole at 200 nm. Why is UV radiation damaging to the eyes and skin? (Hint: Think about the energy required to break a C-C bond.) 2. Which is more energetic: 235 nm or 325 nm light? Explain. 3.) Why is UV spectroscopy used more frequently in organic chemistry than visible spectroscopy? 4. Using the structure of methyl orange as an example, draw...
b) Benzene and ar Please fint mPle in the Picte: ter ange) fxoni low Estimating the delocalization energy within the Hückel appr tonian matrix Example 10E.2 Use the Hickel approxination to find the energies of the π s of cyclobutadiene, and estimate the delocalization αβ000 energy Method Set for butadiene, but note that atoms A and D are also now neigh bours Then solve for the roots of the secular equation and assess the total π-bond energy. For the delocalization...
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