| Mathcad Documents for Teaching NMR |
| NMR_pipe A very easy to use NMR data processing software package. |
| NMR_Software_list A large and useful list of NMR software, processing, assignment, and simulation. From University of Potsdam. |
| NMR_Tutorial A free downloadable nmr tutorial. Software contains proton and C-13 shifts for over 100 compounds in database with room for notes and user-interactive 3D structures. |
| Quantitative_NMR A group offering a software package and method of analysis that puports to give quantitative and qualitative information . Methodology is called qNMR. |
| Roland_Stenutz\'s_Homepage A few nice Karplus and Pachler calculators. Downloadable |
| Software_by_Klaus_Eichele Several useful and important packages for NMR, simulation, JCAMP data repair, GETUXNMR, SpecMake and SpecPlot. |
| Software_packages_developed_at_the_CMRR Stimulate - multifunctional image analysis tool, PhysioFix - adjust for respiration and cardio effects, PhysioFix for Matlab, Cluster_prob - clustered pixel probability, Sarcalc - energy used by your |
| SPSCAN SPSCAN supports semi-automatic assignment of NMR spectra of biological macromolecules. The program is written in C++ for UNIX computers with X-Window interface. |
| Viewit_Cookbook Viewit is a NMR viewing and NMR date processing software package with many capabilities. This is the on-line software manual. with many very simple and elegant solution to processing problems. |
| VINCE A Program for Displaying Protein NOE Data |
| Wuthrich_group_NMR_software A list of various software packages including: ATNOS, AUTOPSY, GARANT, MOUMOL, RADAR, and XEASY |
| Ecologic_Systems Provides description of products for asbestos and lead-based paint management, safety and hazardous materials management, and regulatory tracking. |
| Stewart_Environmental ehsSUITE software for environmental, health and safety solutions for managing environmental compliance issues at one or multiple facilities. Description of services. |
| Epicaridea The parasitic isopods of Crustacea: a list of families, the species within them, and the references. |
| Isopod,_Pillbug,_Sow_Bug_Information Gives identifying features and interesting behaviors of sow bugs. |
| Isopoda Richard Brusca's article in the Tree of Life project; impressive photographs and a wealth of information. |
| Ligia_Homeshore Introduction to the neuroscience research in the isopod Ligia exotica: A unique heart pacemaker system and the cardio-regulatory system. |
| Sow_Bugs The problems of sow bug control are discussed here. Not only using pesticide spray but also understanding moisture conditions. |
| Sow_Bugs_Are_Not_Little_Armadillos Photographs and information about sow bugs. Isopod pictures and photographs looked at in a humorous way. |
| What_is_an_Isopod? Classification and systematics, anatomy, and evolutionary history. |
| Woodlice_Pages The structure, adaptations and behaviour of woodlice. Including photographs, experiment ideas and woodlouse oddities. Porcellio scaber is the species used in our studies. |
| World_List_of_Marine_and_Freshwater_Isopod_Crustaceans Searchable list from the Smithsonian Institution. |
| Computers_in_Physics An online archive of material published in this journal from 1987 to 1998: an index to all 12 volumes, source-code listings, historical information on the CIP annual educational software contest, and |
| International_Journal_of_Modern_Physics_C_(IJMPC) The scope of this journal covers Computational Physics, Physical Computation and related subjects. IJMPC aims at publishing both review and research articles on the use of computers to advance knowled |
| Journal_of_Computational_Mathematics_and_Mathematical_Physics A monthly journal of the Russian Academy of Science (RAS). It contains the English translations of papers published in the Zhurnal VychislitelâÀÙnoi Matematiki i Matematicheskoi Fiziki, which was |
| Journal_of_Computational_Physics Journal of Computational Physics treats the computational aspects of physical problems, presenting techniques for the numerical solution of mathematical equations arising in all areas of physics. |
| Hermit_Crab_Sponges An article by Floyd Sandford about the sponges that are carried around by hermit crabs. |
| Introduction_to_Porifera A good start on the biology of sponges, including phylogeny, life history, and ecology. |
| Khoyatan_Sponge_Page_-_Sponges_of_The_Northeast_Pacific Photographs of four Classes of sponges in the Khoyatan Marine Laboratory. |
| Phylum_Porifera_(Sponges) Description of the sponges and their taxonomy, from the Animal Diversity Web. |
| Porifera_Biology_on_the_WWW A central clearinghouse for sponge researchers, including a porifera listserver bulletin board and who's who in sponge research. |
| The_Sponges_of_British_Columbia Descriptions of sponges by Curt Smecher. |
| Underwater_Field_Guide_to_Sponges_of_Ross_Island_&_McMurdo_Sound,_Antarctica Beautiful annotated photographs of sponges (Porifera) of Antarctica. |
| Earth_Science_Australia Earth science resources, images, freeware for students and teachers as well as general information about earth science in Australia. |
| E-Theater NASA Goddard Space Flight Center, Visualization Analysis Lab, E-Theater offers presentations of the latest Earth Science Discoveries on a portable large format, or IMAX screen. |
| Geo-Glossary_Online Contains equivalent geological and geographical terms in four languages (German, English, Norwegian and Dutch). |
| GeoRef_Information_System Bibliographic database of geoscience literature. |
| The_Global_Change_Master_Directory,_Goddard_Space_Flight_Center A comprehensive directory of information about Earth science data, including broad coverage of the oceans, atmosphere, hydrosphere, solid earth, biosphere and human dimensions of global change. |
| International_Geosphere-Biosphere_Programme Programme is focused on acquiring basic scientific knowledge about the interactive processes of biology and chemistry of the earth as they relate to Global Change. |
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Vicinal Coupling (3J, H-C-C-H)
Coupling is mediated by the interaction of orbitals within the bonding framework.
It is therefore dependent upon overlap, and hence upon dihedral angle. The relationship
between the dihedral angle and the vicinal coupling constant 3J (as observed
from 1H NMR spectra) is given theoretically by the Karplus equations:
3Jab = J0cos2f-0.28 (0o < f < 90o)
3Jab = J180cos2f-0.28 (90o < f < 180o)
where J0 = 8.5 and J180 = 9.5 are constants which depend upon the substituents
on the carbon atoms and f is the dihedral angle. The dihedral angle is defined by:
An approximate calculated relationship (ignoring the small constant of 0.28
in this graph) between the dihedral angle and the coupling constant may be illustrated
below:
In some cases the axial-axial coupling constant for an antiperiplanar 180o H-C-C-H configuration may be more than 9.5 Hz. Indeed for rigid cyclohexanes it is around 9-13 Hz, because the dihedral angle is close to 180o, where the orbitals overlap most efficiently.
Enter the coupling constant in box as a numeral (e.g. 2.38) to calculate the theoretical dihedral angle in the molecule to assist with molecular modelling.
Enter Coupling Constant (predicted <=0 angle <= 90):
Angle:
degrees
Enter Coupling Constant (predicted <=90 angle <= 180):
Angle:
degrees
Alternativelty, download Flash version.
Comments to jonathan@jonathanpmiller.com
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