(R)-3-(hydroxymethyl)-3-methyl-N,N-dimethylmorpholinium
|
| | Conformation
| δE
| Stat. point
| 4,5,6,1
| 5,6,1,2
| 6,1,2,3
| 1,2,3,4
| 2,3,4,5
| 3,4,5,6
| O-C-C-O
| C-C-O-H
|
| C
| 0.00
| min
| 43.8
| -52.8
| 60.6
| -59.2
| 50.1
| -43.0
| 45.6
| -45.3
|
| C
| 0.81
| min
| 44.6
| -52.8
| 59.9
| -58.6
| 50.2
| -43.8
| -47.1
| 35.0
|
| TB
| 1.14
| min
| 14.0
| -59.2
| 43.4
| 16.1
| -57.2
| 41.1
| 49.1
| -51.9
|
| TB
| 1.20
| min
| -10.1
| 56.9
| -44.7
| -13.2
| 55.7
| -43.2
| 75.1
| -175.2
|
| C
| 1.60
| min
| -41.6
| 51.8
| -61.0
| 60.2
| -49.9
| 41.1
| -39.6
| 21.2
|
| C
| 1.77
| min
| -49.7
| 53.9
| -57.8
| 56.0
| -51.3
| 49.0
| 155.0
| 164.8
|
| C
| 2.01
| min
| -38.5
| 50.2
| -61.2
| 60.8
| -49.3
| 38.8
| 76.3
| -171.2
|
| TB
| 2.13
| min
| 19.3
| 41.6
| -64.2
| 22.4
| 34.9
| -57.1
| -42.8
| 26.2
|
| TB
| 2.18
| min
| -6.7
| -48.9
| 54.9
| -3.7
| -47.6
| 53.3
| 68.4
| -166.4
|
| C
| 2.19
| min
| 44.7
| -52.9
| 60.1
| -58.4
| 50.2
| -44.0
| 174.1
| 172.8
|
| TB
| 2.20
| min
| -17.5
| -42.8
| 63.4
| -20.2
| -36.4
| 56.5
| -43.9
| 30.5
|
| TB
| 2.35
| min
| 13.7
| -58.7
| 42.8
| 16.5
| -57.4
| 41.3
| -48.6
| 35.6
|
| C
| 2.56
| min
| 43.0
| -51.2
| 59.4
| -59.3
| 51.0
| -43.3
| 61.5
| -161.6
|
| C + rot
| 2.63
| saddle
| 43.0
| -51.2
| 59.4
| -59.3
| 50.9
| -43.3
| 60.7
| -137.1
|
| TB
| 2.71
| min
| -9.2
| 55.9
| -43.7
| -14.1
| 56.8
| -44.4
| -43.1
| 22.2
|
| C
| 2.73
| min
| -45.1
| 45.9
| -51.8
| 56.7
| -55.3
| 50.0
| 9.9
| -35.3
|
| TB
| 3.66
| min
| -42.2
| -3.6
| 55.3
| -66.0
| 20.4
| 30.5
| 36.2
| -47.3
|
| TB
| 3.90
| min
| 21.2
| 40.1
| -64.4
| 23.6
| 33.8
| -57.7
| 176.6
| 170.8
|
| TB
| 4.06
| min
| 48.6
| -8.7
| -46.1
| 67.6
| -27.3
| -26.8
| 48.7
| -51.1
|
| TB
| 4.11
| min
| 17.0
| -60.5
| 42.1
| 18.2
| -57.4
| 38.8
| 174.6
| 172.2
|
| TB
| 4.32
| min
| -20.5
| -40.8
| 64.7
| -23.4
| -34.0
| 57.5
| 176.9
| 168.4
|
| B?
| 4.45
| saddle
| -29.6
| -26.1
| 68.6
| -54.7
| 0.9
| 40.6
| 31.4
| -39.5
|
| C
| 4.51
| min
| 44.3
| -54.0
| 61.6
| -58.8
| 49.4
| -43.0
| -64.6
| 170.2
|
| TB
| 4.58
| min
| 48.7
| -8.3
| -46.3
| 67.4
| -26.6
| -27.4
| -44.6
| 32.2
|
| C
| 5.08
| min
| -43.8
| 54.0
| -62.0
| 59.2
| -49.4
| 42.4
| -56.6
| -178.2
|
| TB
| 5.36
| min
| -11.1
| 57.4
| -43.5
| -15.5
| 57.4
| -43.2
| -174.4
| 90.3
|
| TB
| 5.39
| min
| -38.8
| 0.3
| 50.9
| -69.1
| 30.0
| 20.4
| 60.7
| -159.3
|
| TB
| 5.55
| min
| 18.4
| 42.9
| -64.8
| 21.4
| 35.7
| -57.1
| -56.1
| 179.0
|
| TB
| 5.63
| saddle
| 39.5
| 7.1
| -58.3
| 67.9
| -21.7
| -29.0
| 64.0
| -164.6
|
| TB
| 5.64
| min
| -42.4
| 2.4
| 50.3
| -69.1
| 28.6
| 23.4
| -46.4
| 30.7
|
| TB
| 5.81
| min
| 16.4
| -61.2
| 44.0
| 16.6
| -56.9
| 39.3
| -64.7
| 171.9
|
| TB
| 5.84
| min
| -50.3
| 8.2
| 46.8
| -66.5
| 24.3
| 30.2
| 167.6
| 163.5
|
| TB
| 5.88
| min
| -14.3
| 60.7
| -45.4
| -14.9
| 56.6
| -41.0
| -50.9
| -175.6
|
| TB
| 6.08
| min
| 47.9
| -6.8
| -47.6
| 67.5
| -26.2
| -27.6
| 178.4
| 172.3
|
| TB
| 6.10
| min
| -17.3
| -43.6
| 64.2
| -19.9
| -36.7
| 56.8
| -60.8
| 175.5
|
| C + anti OH
| 7.79
| saddle
| -44.8
| 54.1
| -61.5
| 58.6
| -49.4
| 43.5
| -170.7
| -28.4
|
| TB
| 8.53
| min
| 47.9
| -7.4
| -47.0
| 67.6
| -27.0
| -27.0
| -60.7
| 171.3
|
| TB
| 9.32
| min
| -46.4
| 6.9
| 47.1
| -68.1
| 23.3
| 25.2
| -57.7
| -59.1
|
| TB + g- OH
| 9.36
| min
| -46.3
| 4.7
| 49.2
| -67.9
| 26.2
| 27.3
| -65.9
| 174.7
|
| TB OH e Me
| 9.55
| saddle
| 19.8
| 42.6
| -67.4
| 25.1
| 33.1
| -57.4
| -115.6
| 170.4
|
| TB + g- OH
| 9.72
| saddle
| 2.4
| 31.9
| -66.3
| 69.4
| -36.4
| 1.6
| -176.1
| 169.4
|
| half-C + OH e OC
| 11.07
| mm
| 19.6
| 4.6
| 6.4
| -42.1
| 63.7
| -52.5
| 0.4
| -14.4
|
| half-C + g- OH
| 11.38
| saddle
| 20.1
| 4.3
| 6.4
| -41.7
| 63.6
| -52.7
| -60.4
| 172.8
|
| half-C + OH e Me
| 15.37
| mm
| 19.7
| 44.1
| -69.8
| 26.4
| 32.8
| -57.9
| 122.3
| -5.9
|
| half-C + OH e OC
| 16.71
| mm
| 20.1
| 2.6
| 8.8
| -43.4
| 63.6
| -52.0
| -1.4
| -169.4
|