Computational Chemistry III - Revision history

Bes: /* Task 4 */

2020-03-19T13:11:39Z

Task 4

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2020-03-18T16:15:43Z

Task 4

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Task 3

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Task 3

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Task 4

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Task 3

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Task 3

@@ Line 81: / Line 81: @@
 ::The lowest unoccupied molecular orbital (LUMO) is doubly degenerate, orbitals 16 and 17 (ie. same energy).
 ::Since the HOMO and LUMO are doubly degenerate, an electron in this energy level spends equal time in each of the two orbitals with the result being that the orbital looks more like an average of the two HOMO (14/15) / LUMO (16/17) orbitals. This can be visualized by calculating the "Electrophilic (HOMO) frontier density" and "Nucleophilic (LUMO) frontier density"...select "Properties" at the bottom of the "Orbitals" inset.
 ==Task 5==

@@ Line 64: / Line 64: @@
 :- *Charge = -1,
 :- *Multiplicity = Doublet <--recall ''Multiplicity=(# of unpaired electrons)*1/2 + 1'',
 :- Submit.
-This calculation will take significantly longer, ~ 5mins if no one else is running jobs.
+This calculation will take significantly longer, ~ 15 mins if no one else is running jobs.
 ''Results''

@@ Line 32: / Line 32: @@
 '''Use WebMO/Gaussian to optimize the geometry of benzene (neutral).'''
 :- consider using the "build/fragment" menu options,
-:- you will notice that there is a small icon in the lefthand column of icons that is red. This means that the molecule could have some level of symmetry that is currently not in the model. You may continue with the calculation without symmetrizing, but it is good practice to cancel and then click the red icon to symmetrize the molecule,
+:- you will notice that there is a small icon in the lefthand column of icons that is red C<sub>6h</sub>. This means that the molecule could have some level of symmetry that is currently not in the model. You may continue with the calculation without symmetrizing, but it is good practice to cancel and then click the red icon to symmetrize the molecule,
 :- Calculation: Geometry Optimization,
 :- Theory: B3LYP,

@@ Line 32: / Line 32: @@
 '''Use WebMO/Gaussian to optimize the geometry of benzene (neutral).'''
 :- consider using the "build/fragment" menu options,
-:- accept the offer to symmetrize if asked,
+:- you will notice that there is a small icon in the lefthand column of icons that is red. This means that the molecule could have some level of symmetry that is currently not in the model. You may continue with the calculation without symmetrizing, but it is good practice to cancel and then click the red icon to symmetrize the molecule,
 :- Calculation: Geometry Optimization,
 :- Theory: B3LYP,

← Older revision		Revision as of 16:07, 18 March 2020
Line 56:		Line 56:

	==Task 4==		==Task 4==
		+	'''Use WebMO/Gaussian to optimize the geometry of the benzene radical anion (bz + 1e-, ie. the result of the reduction of benzene).'''
		+	:- Starting with the optimized benzene (neutral) structure, click "New Job Using This Geometry,"
		+	:- NO modifications needed to the structure, so move to the "Job Options" window,
		+	:- Calculation: Geometry Optimization,
		+	:- Theory: B3LYP,
		+	:- *Basis Set: Accurate: 6-311+G(2d,p),
		+	:- *Charge = -1,
		+	:- Multiplicity = Doublet <--recall ''Multiplicity=(# of unpaired electrons)1/2 + 1'',
		+	:- Submit.
		+
		+	This calculation will take significantly longer, ~ 5mins if no one else is running jobs.
		+
		+	''Results''
		+
		+	:1) Bond lengths, bond angle, and dihedral angles ([https://www.webmo.net/link/help/MolecularGeometry.html How to measure bond lengths, angle, and dihedral angles])
		+	:- What is the average bond length for the carbon-carbon bonding?
		+	:- What is the average bond length for the carbon-hydrogen bonding?
		+
		+	:2) Visualize Results
		+	:- Molecular Orbitals: Select the menu Calculate/Huckel/Molecular Orbitals
		+	::(click on the orbital in the list shown to visualize the orbital)
		+	::The highest occupied molecular orbital (HOMO) is doubly degenerate, orbitals 14 and 15 (ie. same energy).
		+	::The lowest unoccupied molecular orbital (LUMO) is doubly degenerate, orbitals 16 and 17 (ie. same energy).
		+	::Since the HOMO and LUMO are doubly degenerate, an electron in this energy level spends equal time in each of the two orbitals with the result being that the orbital looks more like an average of the two HOMO (14/15) / LUMO (16/17) orbitals. This can be visualized by calculating the "Electrophilic (HOMO) frontier density" and "Nucleophilic (LUMO) frontier density"...select "Properties" at the bottom of the "Orbitals" inset.

	==Task 5==		==Task 5==

@@ Line 51: / Line 51: @@
 :- Molecular Orbitals: Select the menu Calculate/Huckel/Molecular Orbitals
 ::(click on the orbital in the list shown to visualize the orbital)
-:::The highest occupied molecular orbital (HOMO) is doubly degenerate, orbitals 14 and 15 (ie. same energy).
+::The highest occupied molecular orbital (HOMO) is doubly degenerate, orbitals 14 and 15 (ie. same energy).
-:::The lowest unoccupied molecular orbital (LUMO) is doubly degenerate, orbitals 16 and 17 (ie. same energy).
+::The lowest unoccupied molecular orbital (LUMO) is doubly degenerate, orbitals 16 and 17 (ie. same energy).
-:::Since the HOMO and LUMO are doubly degenerate, an electron in this energy level spends equal time in each of the two orbitals with the result being that the orbital looks more like an average of the two HOMO (14/15) / LUMO (16/17) orbitals. This can be visualized by calculating the "Electrophilic (HOMO) frontier density" and "Nucleophilic (LUMO) frontier density"...select "Properties" at the bottom of the "Orbitals" inset.
+::Since the HOMO and LUMO are doubly degenerate, an electron in this energy level spends equal time in each of the two orbitals with the result being that the orbital looks more like an average of the two HOMO (14/15) / LUMO (16/17) orbitals. This can be visualized by calculating the "Electrophilic (HOMO) frontier density" and "Nucleophilic (LUMO) frontier density"...select "Properties" at the bottom of the "Orbitals" inset.
 ==Task 4==
 ==Task 5==

@@ Line 44: / Line 44: @@
 ''Results''
-:Bond lengths, bond angle, and dihedral angles ([https://www.webmo.net/link/help/MolecularGeometry.html How to measure bond lengths, angle, and dihedral angles])
+:1) Bond lengths, bond angle, and dihedral angles ([https://www.webmo.net/link/help/MolecularGeometry.html How to measure bond lengths, angle, and dihedral angles])
 :- What is the average bond length for the carbon-carbon bonding?
 :- What is the average bond length for the carbon-hydrogen bonding?
-:Visualize Results
+:2) Visualize Results
 :- Molecular Orbitals: Select the menu Calculate/Huckel/Molecular Orbitals
 ::(click on the orbital in the list shown to visualize the orbital)