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News

04/23/12

PQSMol 2.0 revision 3 for Mac OS X is available now. Please visit the software section to download.

04/16/12

PQS 4.0 revision 4 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

03/13/12

Intel Sandy Bridge 8-core based QuantumCubes^TM and AMD Interlagos 12- and 16-core based QuantmCubes^TM are available now. Please visit the machines section for details.

11/14/11

Website/email disruption. On Friday 11/11/11 our 10 year domain name registration expired. As a result we were unreachable via our website or email until Monday 11/14/11. We apologize for any inconvenience.

10/26/11

PQS 4.0 revision 3 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

09/13/11

PQS 4.0 revision 2 is available now. It is a free upgrade for 4.0 users. Please visit the software section to download.

09/09/11

PQSMol 2.0 revision 1 is now available for Linux. It is a free upgrade for 2.0 users. The Trial version does not require a license and is free to download.

SUPPORT

by phone: (CST)
M-F 9:30am - 5:00pm
1-877-759-2777 or
1-479-521-5118.

by email:
general/customer service
sales@pqs-chem.com
technical support
tech@pqs-chem.com

Documentation

Manuals and Guides

• PQS Manual (PDF)
• PQSMol Manual (PDF)
• PQS installation instructions and overview (TXT)

Tutorials

• Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
  • 1.1 Building the Lactic Acid molecule
  • 1.2 Creating a PQS input file
  • 1.3 Submitting the PQS job
  • 1.4 Visualizing the PQS job output
• Tutorial 2 - VCD spectrum of CHFClBr
  • 2.1 Building CHFClBr
  • 2.2 Creating a PQS input file
  • 2.3 Submitting a PQS job
  • 2.4 Visualizing the PQS job output
• Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
  • 3.1 Building Perfluoroanthracene
  • 3.2 Creating a PQS input file
  • 3.3 Submitting a PQS job
  • 3.4 Visualizing the PQS job output
  • 3.5 Building 1-Methoxy-Perfluoroanthracene
  • 3.6 Visualizing the PQS job output
  • 3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
  • 3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene

Tutorial 3 - Methoxy Substitution in Perfluoroanthracene

In this example we look at nucleophilic substitution in aromatic perfluorocarbons; specifically methoxy (-OCH₃) substitution in perfluoroanthracene.

Perfluoroanthracene is shown schematically in Figure and its structure in Figure . The ring carbon substitution sites are labeled in red and there are effectively three different single-substitution sites: 1, 2 and 9. (Other sites are equivalent by symmetry.)

Perfluoroanthracene showing substitution sites

Perfluoroanthracene

Figures ^{19}F NMR, and we are going to calculate and compare the ^{19}F NMR spectra for methoxy substitution at all three sites. Such a study has already been published (M. Muir and J. Baker, J. Fluorine Chem. 126 (2005) 727) and this example duplicates part of this work, showing how PQS and PQSMOL can be used in a real research topic.

1-methoxy-perfluoroanthracene (substitution at site 1)

1-methoxy-perfluoroanthracene

Note: During this tutorial perfluoroanthracene and various methoxy-substituted derivatives will be constructed, and input files will be prepared ready for job submission. However, all the output files have been included on the PQSMOL CD, so there is no need to actually run the jobs. Before starting the tutorial, you should create a test directory and copy all the files in the directory TUTORIALS/EXAMPLE3 on the CD into this directory. Change directory into this test directory before starting the tutorial.

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