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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 3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene

All four ^{19}F NMR spectra are shown together in Figure . The parent perfluoroanthracene is at the top, followed by the 1-, 2- and 9-methoxy derivatives. Because the ranges were set to the same on all four spectra, they can be directly compared.

^{19}F NMR spectra (from the top): perfluoroanthracene, 1-methoxy-perfluoroanthracene, 2-methoxy-perfluoroanthracene and 9-methoxy-perfluoroanthracene, atom no. 9 selected

In all three derivative spectra, the three main signals observed in the parent are split (due of course to the loss of symmetry) and are shifted downfield. The spectra of the three isomers are sufficiently different that in, e.g., a reaction between perfluoroanthracene and methoxide ion in methanol, provided one isomer was dominant in the reaction mix, it should be possible to determine the actual substitution site - whether at positions 1, 2 or 9 - by comparing the experimentally observed ^{19}F NMR spectrum with the theoretically simulated spectra.

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