WebMO Electrostatic Potential maps - Revision history

Scroslow: /* Step 2: Calculate Molecular Orbitals for Benzene */

2020-04-23T17:05:34Z

Step 2: Calculate Molecular Orbitals for Benzene

2020-04-23T17:03:35Z

Step 1: Optimize Geometry for Benzene

2020-04-23T15:36:45Z

Report on Electrostatic Potential Map Calculations

2020-04-23T15:34:23Z

Report on Electrostatic Potential Map Calculations

2020-04-23T15:33:23Z

Report on Electrostatic Potential Map Calculations

2020-04-23T15:32:30Z

Activity 2: Generating an Electrostatic Potential Map for substituted Benzenes

2020-04-23T15:25:44Z

Start your...Report on Electrostatic Potential Map Calculations (more below)

2020-04-23T15:25:10Z

Preparing to Report on Electrostatic Potential Map Calculations

2020-04-23T15:23:57Z

Activity 2: Generating an Electrostatic Potential Map for substituted Benzenes

2020-04-23T15:07:46Z

Activity 2: Generating an Electrostatic Potential Map for substituted Benzenes

@@ Line 48: / Line 48: @@
 :- Setup the job:
 ::- Name: C6H6 (should be this already)
-::- Calculation: Molecular Geometry
+::- Calculation: Molecular Orbital
 ::- Theory: Hartree-Fock
 ::- Basic Set: Routine: 6-31(G)d
-::- Charge: 1
+::- Charge: 0
 ::- Multiplicity: Singlet
 :- Click the blue “continue” arrow to submit the job.

@@ Line 39: / Line 39: @@
 ::- Theory: Hartree-Fock
 ::- Basic Set: Routine: 6-31(G)d
-::- Charge: 1
+::- Charge: 0
 ::- Multiplicity: Singlet
 :- Click the blue “continue” arrow to submit the job.

@@ Line 97: / Line 97: @@
 :# METHODS: discuss the software used and the details (theory, basis sets,etc) of the calculations. (You do NOT need to do a step by step description of WebMO/Gaussian)
 :# RESULTS: present electrostatic potential maps from calculations.
-:# DISCUSSION: Interpret the results in terms of the above calculations.
+:# DISCUSSION: interpret the results EP maps in terms of the introductory information.
-:# CONCLUSION...if needed.
+:# CONCLUSION...if needed, not required

@@ Line 90: / Line 90: @@
 When viewing the electrostatic potential (EP) map, you can save this graphic as a PNG file that can be inserted into WORD.
 ::- When the EP map is displayed, select File: Save Image --> PNG (portable network graphic)...
-::- Insert this image into a WORD file and save for later additions.
+::- Insert this image into a WORD file.
 Report requirements:

@@ Line 86: / Line 86: @@
 ==Report on Electrostatic Potential Map Calculations==
-For this lab activity, i am requesting that you prepare a short report...'''''due on Tuesday, April 28th, at 5 pm.'''''
+For this lab activity, i am requesting that you prepare a short report...'''''due on Tuesday, April 28th, at 5 pm.''''' (extensions allowed for good reasons)
 When viewing the electrostatic potential (EP) map, you can save this graphic as a PNG file that can be inserted into WORD.

← Older revision		Revision as of 15:32, 23 April 2020
Line 84:		Line 84:
	:1) Optimize Geometry, then,		:1) Optimize Geometry, then,
	:2) Calculate Molecular Orbitals.		:2) Calculate Molecular Orbitals.
		+
		+	==Report on Electrostatic Potential Map Calculations==
		+	For this lab activity, i am requesting that you prepare a short report...'''''due on Tuesday, April 28th, at 5 pm.'''''
		+
		+	When viewing the electrostatic potential (EP) map, you can save this graphic as a PNG file that can be inserted into WORD.
		+	::- When the EP map is displayed, select File: Save Image --> PNG (portable network graphic)...
		+	::- Insert this image into a WORD file and save for later additions.
		+
		+	Report requirements:
		+	:# NAME/CLASS/DATE
		+	:# INTRODUCTION: a short paragraph related to why we are doing these calculations.
		+	:# METHODS: discuss the software used and the details (theory, basis sets,etc) of the calculations. (You do NOT need to do a step by step description of WebMO/Gaussian)
		+	:# RESULTS: present electrostatic potential maps from calculations.
		+	:# DISCUSSION: Interpret the results in terms of the above calculations.
		+	:# CONCLUSION...if needed.

@@ Line 61: / Line 61: @@
 ===Start your...''Report on Electrostatic Potential Map Calculations'' (more below)===
-For this lab activity, i am requesting that you prepare a short report...'''''due on Monday, April 27th, at 5 pm.'''''
+For this lab activity, i am requesting that you prepare a short report...'''''due on Tuesday, April 28th, at 5 pm.'''''
 When viewing the electrostatic potential (EP) map, you can save this graphic as a PNG file that can be inserted into WORD.

@@ Line 60: / Line 60: @@
 ...and click the magnifying glass across from the "Electrostatic Potential" label...this will bring your view back to the top and after a short calculation time, the window will display the electrostatic potential map. Note the positive (blue), negative (red), and neutral (yellow/green) areas.
-===Preparing to Report on Electrostatic Potential Map Calculations===
+===Start your...''Report on Electrostatic Potential Map Calculations'' (more below)===
 For this lab activity, i am requesting that you prepare a short report...'''''due on Monday, April 27th, at 5 pm.'''''

@@ Line 68: / Line 68: @@
 ==Activity 2: Generating an Electrostatic Potential Map for substituted Benzenes==
-As you show in the previous [http://esr.monmsci.net/wiki/index.php/File:Screen_Shot_2020-04-23_at_8.20.30_AM.png discussion]
+As [http://esr.monmsci.net/wiki/index.php/File:Screen_Shot_2020-04-23_at_8.20.30_AM.png discussed previously], substitutions on the benzene ring can be activating or deactivating towards electrophilic aromatic substitution.
 Remember: these calculations are a 2-step process:
 :1) Optimize Geometry, then,
 :2) Calculate Molecular Orbitals.