A.-M. Kelterer and M. Ramek,
Ab Initio SCF Investigation of the Potential Energy Surface of 4-Aminobutanol,
Int. J. Quant. Chem.: Quant. Biol. Symp. 27, 479-490 (1993).

 


Publication abstract:

Results of an ab initio SCF (4-31G) study of the potential energy surface of 4-aminobutanol are reported. Four different intramolecular hydrogen bonds are present in the various local minima: N···H-O, N-H···O, C4-H···O, N···H-C1. These interactions are discussed and compared with those present in the homologues 3-aminopropanol and 2-aminoethanol.

Interactive viewing:

The following list contains links to all 110 RHF/4-31G optimized conformers, labeled by their relative energy in kJ/mol. 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


  1.   0.000  
  2.   6.606  
  3.   6.876  
  4. 15.351  
  5. 15.995  
  6. 16.005  
  7. 16.149  
  8. 16.344  
  9. 16.732  
  10. 16.761  
  11. 16.835  
  12. 16.858  
  13. 17.181  
  14. 17.294  
  15. 17.305  
  16. 17.378  
  17. 17.515  
  18. 17.544  
  19. 17.948  
  20. 18.027  
  21. 18.182  
  22. 18.373  
  23. 18.573  
  24. 18.741  
  25. 18.793  
  26. 18.877  
  27. 18.890  
  28. 18.917  
  29. 18.998  
  30. 19.069  
  31. 19.080  
  32. 19.087  
  33. 19.114  
  34. 19.400  
  35. 19.416  
  36. 19.444  
  37. 19.589  
  38. 19.599  
  39. 19.857  
  40. 19.883  
  41. 19.899  
  42. 19.946  
  43. 19.951  
  44. 20.030  
  45. 20.151  
  46. 20.235  
  47. 20.371  
  48. 20.419  
  49. 20.463  
  50. 20.489  
  51. 20.797  
  52. 20.860  
  53. 20.899  
  54. 20.991  
  55. 21.172  
  56. 21.230  
  57. 21.398  
  58. 21.513  
  59. 21.684  
  60. 21.744  
  61. 21.886  
  62. 21.912  
  63. 21.933  
  64. 21.960  
  65. 21.968  
  66. 22.020  
  67. 22.062  
  68. 22.115  
  69. 22.201  
  70. 22.206  
  71. 22.217  
  72. 22.217  
  73. 22.348  
  74. 22.424  
  75. 22.514  
  76. 22.516  
  77. 22.587  
  78. 22.616  
  79. 22.687  
  80. 22.766  
  81. 22.907  
  82. 23.060  
  83. 23.102  
  84. 23.181  
  85. 23.207  
  86. 23.236  
  87. 23.370  
  88. 23.414  
  89. 23.482  
  90. 23.522  
  91. 23.590  
  92. 23.842  
  93. 24.110  
  94. 24.202  
  95. 24.325  
  96. 24.525  
  97. 24.682  
  98. 24.856  
  99. 25.092  
  100. 25.378  
  101. 25.733  
  102. 26.344  
  103. 26.452  
  104. 27.360  
  105. 27.384  
  106. 27.794  
  107. 27.799  
  108. 28.232  
  109. 28.484  
  110. 29.020  

Related links:


Informations required by Austrian law (Offenlegung gem. §25 MedienG): Dr. Michael Ramek, Graz.