Vincent K. W. Cheng, Michaela Flock, and
Michael Ramek,
|  |
-hydroxypropionic acid and 3-aminopropionamide have been
investigated by means of RHF/4-31G calculations.
Structures, reaction paths for internal rotations, and the respective
energy barriers are reported. The influence of the various intramolecular
interactions on structural and energetical properties is shown and
compared to the reults previously obtained for -alanine.
-hydroxypropionic acid
and 3-aminopropionamide, labeled by their absolute energy in Hartree.
These links return the coordinates in
alchemy format, intended for interactive viewing via
RasMol.
As a prerequisite, RasMol has to be installed and
set up as a helper application of the WWW-browser,
in a form similar to the following (which works for Netscape 3.x
or 4.x
running on a Unix platform; a more detailed description of configuration
details can be found
elsewhere).
| MIME-Type: | chemical/x-alc |
| Suffix: | alc |
| Application: | /...path.../rasmol
-alchemy %s > /dev/null |
Viewers that experience difficulties in recognizing two colored dots in
the little graphic next to this paragraph should adjust the RasMol
background color by using a command similar to the following,
and experiment to find a suitable triple of numbers between 0 and 255.
| Application: | echo 'background [51,51,51]' | /...path.../rasmol
-alchemy %s > /dev/null |
-hydroxypropionic acid:
-341.1926975288 
-341.1899726039
-341.1895077051
-341.1878986250
-341.1877247362
-341.1872686854
-341.1869677282
-341.1863252414 
-341.1860232350
-341.1858803638
-341.1856256412
-341.1798874803
-341.1772732180
-341.1748651225
-341.1723684690
-341.1717798560
-341.1696822250
3-aminopropionamide:
-hydroxypropionic acid,