JCE Software, 4D2: HIPPO-CNMRS

HIPPO-CNMRS: Highly Improved Prediction Program Of Carbon Nuclear Magnetic Resonance Shifts

Helmut Hönigh
Technical University Graz, Graz, Austria

Note:
This program is included in the Advanced Chemistry Collection (SP-28).

To Order Advanced Chemistry Collection

Shift prediction mode.

HIPPO-CNMRS is a "highly improved" version of a ¹³C-NMR program previously available from the author. It can predict the ¹³C NMR spectrum for most substituted alicyclic saturated and aromatic ring systems (cyclopropane to cyclooctane; benzene, naphthalene, anthracene; cis- and trans-decaline; some heterocyclic systems like furan, tetrahydrofuran, pyridine, piperidine and quinoline; most substituted acyclic compounds with up to six carbons in the parent structure; and simple olefins and alkynes. Also included is a database of 1700 molecules that you can add to, edit, display, and print data or spectra from user experiments and/or from the literature.
To do a shift prediction you start by selecting the basic structure. You can then select substituents for the base structure from a scrolling list and drag them to the desired position. Both the frequency and the resolution can be adjusted. With the click of a button you calculate the ppm-values for each carbon atom and then display the spectrum.
The HIPPO-CNMRS database is searchable or you can scroll through a list of included molecules. Data for each molecule are saved as a separate data file. You can view the spectrum, print it, and even compare two spectra on the same screen. Spectra can be scaled or shifted on the screen.
A ¹³C NMR spectrum displayed in HIPPO-CNMRS.

HIPPO-CNMRS has several advantages over other ¹³C NMR programs. The program is small requiring only about 1 MB of space on the hard disk. Data files for a ¹³C spectrum require only about 200 bytes. It does not require any other software, except Windows. It combines prediction of unknown spectra with retrieval of stored spectra and has a very fast retrieval time. The prediction mode gives rise to very good representations of carbon shifts for cyclohexane systems, including axial and equatorial substituents, and for poly-substituted aromatics.
Hardware and Software Requirements
HIPPO-CNMRS requires Microsoft Windows version 3.1 or later and a compatible computer. We recommend an IBM-PC or compatible with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or Super VGA adapter with a compatible color monitor. DOS 5.0 or later is highly recommended.

First Published: February 1997
Citation: Hönigh, H. . HIPPO-CNMRS: Highly Improved Prediction Program Of Carbon Nuclear Magnetic Resonance Shifts J. Chem. Educ. Software 4D2
Keywords: Lecture Aid; Computer Room; Laboratory; Simulation; Organic; NMR

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Last Updated: June 25, 2003
Created: December 9, 1996 Created by: S. B. Mathews
Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.



HIPPO-CNMRS: Highly Improved Prediction Program Of Carbon Nuclear Magnetic Resonance Shifts
Helmut Hönigh Technical University Graz, Graz, Austria

Note:	This program is included in the Advanced Chemistry Collection (SP-28). To Order Advanced Chemistry Collection

Shift prediction mode. HIPPO-CNMRS is a "highly improved" version of a ¹³C-NMR program previously available from the author. It can predict the ¹³C NMR spectrum for most substituted alicyclic saturated and aromatic ring systems (cyclopropane to cyclooctane; benzene, naphthalene, anthracene; cis- and trans-decaline; some heterocyclic systems like furan, tetrahydrofuran, pyridine, piperidine and quinoline; most substituted acyclic compounds with up to six carbons in the parent structure; and simple olefins and alkynes. Also included is a database of 1700 molecules that you can add to, edit, display, and print data or spectra from user experiments and/or from the literature. To do a shift prediction you start by selecting the basic structure. You can then select substituents for the base structure from a scrolling list and drag them to the desired position. Both the frequency and the resolution can be adjusted. With the click of a button you calculate the ppm-values for each carbon atom and then display the spectrum. The HIPPO-CNMRS database is searchable or you can scroll through a list of included molecules. Data for each molecule are saved as a separate data file. You can view the spectrum, print it, and even compare two spectra on the same screen. Spectra can be scaled or shifted on the screen. A ¹³C NMR spectrum displayed in HIPPO-CNMRS. HIPPO-CNMRS has several advantages over other ¹³C NMR programs. The program is small requiring only about 1 MB of space on the hard disk. Data files for a ¹³C spectrum require only about 200 bytes. It does not require any other software, except Windows. It combines prediction of unknown spectra with retrieval of stored spectra and has a very fast retrieval time. The prediction mode gives rise to very good representations of carbon shifts for cyclohexane systems, including axial and equatorial substituents, and for poly-substituted aromatics. Hardware and Software Requirements HIPPO-CNMRS requires Microsoft Windows version 3.1 or later and a compatible computer. We recommend an IBM-PC or compatible with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or Super VGA adapter with a compatible color monitor. DOS 5.0 or later is highly recommended.


News \| Issues \| CD-ROM / Video \| Find It! \| Technical Support \| For Authors
JCE Online \| Journal \| Software \| Internet \| Happenings \| About JCE \| Contact JCE

Last Updated: June 25, 2003 Created: December 9, 1996	Created by: S. B. Mathews Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.