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UCM CHEM 002-01 - lab report 4

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Dolores RamirezExperiment #3-Molecular Orbitals: Constructive & Destructive OverlapDolores RamirezChem 2 Lab 2LoganMarch 4, 1013Experiment #3-Molecular Orbitals: Constructive &Destructive Overlap1) Introduction: The purpose of this lab is to examine some of the properties of molecular orbitals including size, shape and number of nodes as a function on the interference of wave-functions; and evaluate the bonding and anti-bonding character of molecular orbitals as a function of the observed number of nodes bisecting the inter-nuclear axis.1) Experimental:a) Materials:i. No chemicals used.b) Apparatus:i. No glassware used.ii. Instruments used were the laptops in the CHEM-2 lab room and the program downloaded for free (http://www.orbitals.com/orb/ov.htm)c) Procedure: 1. Log in the computer to start the “orbital viewer” program.2. Select New from the File Menu.3. Click on the (Y<- looks something like that) button to bring up orbital options. Atoms should read atom 1 where you set n to 1, l to s, and ml to 1; make sure Protons is set to 1; Factor1 is set to 1. Then click the Add button on top for the Atom to read Atom 2. Set n to 1, l to s, and ml to 1; make sure Protons is set to 1; Factor1 is set to 1. At the lower corner of the box, set x to 0.74, y to 0 and z to 0. The units should be in angstroms. Press Done and the orbital will be displayed. 4. Go back to the Orbital Options, select Atom 2, and change its x position to 2. In the Polygons option set psi^2 value to 10^-1 or 10^-2, orbital should appear peanut-shaped and it should be obvious that the electron density is centered around each of the two atoms. This is bonding molecular orbital5. Back to the Orbital options, set Atom 2 to an x value of 0.74, set Factor for atom 2 to -1, and click Done. This is an anti-bonding orbital because the electron density is minimized between atoms.3) Results and Discussion:See pages 2-5.14) Conclusion:We were able to examine some of the properties of molecular orbitals including size, shape and number of nodes as a function on the interference of wave-functions; and evaluate the bonding and anti-bonding character of molecular orbitals as a function of the observed number of nodes bisecting the inter-nuclear axis.a) Initialed Duplicate Laboratory Notebook Page(s):i. The initialed duplicate laboratory notebook page(s) must be included after your conclusion upon report submission.5) Report Questions:1. Between the bonding and anti-bonding combination of two H1s orbital separated by .74A we see that these two orbitals have 1 node present. This node is a radial node separating the two orbitals. The electron density of the bond is likely to be on the outside of the nuclear region because of the node in between. Therefore, most likely, the electron bond of these two atoms will be a pi bond. The wavelengths of the electrons should be the same because of the similar hydrogen atom.2.a) When observing both plots of the orbitals of OH, you see that the plot with both factors equaling to 1 is the bonding orbital. This is because both oxygen and hydrogen valence orbitals overlap with each other, resulting in the increase of electron density, between the overlap of both orbitals. The plot with both atom (o and H) orbitals having different factors (H and -1) showed destructive interference, resulting in anti-bonding. An angular node was evident between O and H, due to the minimization of the electron density between O and H.b) When plotting the orbitals formed from 1s with O2py, you see space between bothorbitals (O and H), which is similar to anti-bonding orbitals behavior, having a node between the orbitals. Since the H i1s and O2py orbitals show destructive interference, it shows how they behave similar to anti-bonding. Because of this, it’s expected for H1s and O2py orbitals to behave similarly to the way non-bonding orbitals behave.c) See image on last page. The bond order of OH is 1.3. See image on last page.After making plots of the three orbitals, all of them looked similar (looking somewhatlike a mushroom); however, the three orbitals pointed in different regions in space. In ethylene (C2H4), the three wave functions of the orbitals contribute to bonding by pointing the p orbitals of the sp^2 hybridized orbitals (to the right) in different directions, (i.e., x, y, and z axis). In ethylene, the carbons are bonded with another by a sigma bond. The hydrogen bond to the two carbons along the different axis (i.e., x, y, an z) in


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