C4H9NOS-1: Difference between revisions
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''tert''-butylthionitrite, (CH<sub>3</sub>)<sub>3</sub>C–SNO | |||
== Experimental / molecular properties: == | |||
{| class="wikitable" | |||
|- | |||
! property !! short !! long !! long !! long | |||
|- | |||
| Date || 24Feb12 || 01Mar12|| 15Feb13 || | |||
|- | |||
| useable || y || n || n || | |||
|- | |||
| N<sub>to</sub>P [mm] || 250 || 500 || 500 || | |||
|- | |||
| P [mbar] || 2.83*10<sup>-5</sup> || 3.7*10<sup>-5</sup> || *10<sup>-5</sup> || | |||
|- | |||
| T<sub>sample</sub> [K] || 274.82 || 276.90 || 272.75 || | |||
|- | |||
| T<sub>nozzle</sub> [K] || 273.48 || 274.65 || 278.55 || | |||
|- | |||
| Emission<sub>BG</sub> [μA] || 1.0 || 0.85 || 1.08 || | |||
|- | |||
| Emission<sub>sample</sub> [μA] || || || || | |||
|- | |||
| Exposure [s] || 10 || 10 || 7 || | |||
|- | |||
| Comment || || shadows || too light || | |||
|} | |||
=== IR: === | |||
not available yet | |||
=== NMR: === | |||
not available yet | |||
== Structure: == | |||
=== Experimental (GED) === | |||
''r''<sub>e</sub> structure <bib id="CannevaCEJ2015" />. | |||
<br /> | |||
<br /> | |||
Most stable anti conformer (79(8) % @ 277K):<br /> | |||
<jmol> | |||
<jmolApplet> | |||
<inlineContents> | |||
16 | |||
Anti | |||
O -2.732946097814 -0.141112835416 0.000000000000 | |||
N -1.588549164540 -0.485293988590 0.000000000000 | |||
S -0.443642695970 0.864622665781 0.000000000000 | |||
C 1.094159127663 -0.123821196570 0.000000000000 | |||
C 1.115940301719 -1.027064610781 -1.221922977630 | |||
C 2.168570707288 0.953719621593 0.000000000000 | |||
C 1.115940301719 -1.027064610781 1.221922977630 | |||
H 2.069101344251 -1.585525500113 -1.222942141852 | |||
H 1.044285322017 -0.420165364556 -2.139020938611 | |||
H 0.276105881904 -1.737855724012 -1.180951120492 | |||
H 3.151927107724 0.451807453350 0.000000000000 | |||
H 2.082722369826 1.582628391850 0.901553444721 | |||
H 2.082722369826 1.582628391850 -0.901553444721 | |||
H 2.069101344251 -1.585525500113 1.222942141852 | |||
H 0.276105881904 -1.737855724012 1.180951120492 | |||
H 1.044285322017 -0.420165364556 2.139020938611 | |||
</inlineContents> | |||
</jmolApplet> | |||
</jmol> | |||
<br /> | |||
Syn conformer (21(8) % @ 277K):<br /> | |||
<jmol> | |||
<jmolApplet> | |||
<inlineContents> | |||
16 | |||
Syn | |||
O 1.997343040375 0.935999445240 0.000000000000 | |||
N 1.976043501562 -0.265580801235 0.000000000000 | |||
S 0.411636918060 -1.037310089653 0.000000000000 | |||
C -0.894267408788 0.242565831680 0.000000000000 | |||
C -0.951350789054 0.925789685655 -1.357819565183 | |||
C -2.153047346125 -0.615778958671 0.000000000000 | |||
C -0.951350789054 0.925789685655 1.357819565183 | |||
H -1.794817722517 1.639169276452 -1.342662854227 | |||
H -1.124510772805 0.175251921221 -2.145843269310 | |||
H -0.018351220031 1.471953917315 -1.557822908175 | |||
H -3.022184941724 0.065646405201 0.000000000000 | |||
H -2.188641557322 -1.249259166343 0.901791023361 | |||
H -2.188641557322 -1.249259166343 -0.901791023361 | |||
H -1.794817722517 1.639169276452 1.342662854227 | |||
H -0.018351220031 1.471953917315 1.557822908175 | |||
H -1.124510772805 0.175251921221 2.145843269310 | |||
</inlineContents> | |||
</jmolApplet> | |||
</jmol> | |||
=== Experimental (X-Ray): === | |||
not available yet | |||
=== Prepared by === | |||
Mauricio/Antonella: <bib id="CannevaCEJ2015" /> |
Latest revision as of 17:41, 6 July 2015
tert-butylthionitrite, (CH3)3C–SNO
Experimental / molecular properties:
property | short | long | long | long |
---|---|---|---|---|
Date | 24Feb12 | 01Mar12 | 15Feb13 | |
useable | y | n | n | |
NtoP [mm] | 250 | 500 | 500 | |
P [mbar] | 2.83*10-5 | 3.7*10-5 | *10-5 | |
Tsample [K] | 274.82 | 276.90 | 272.75 | |
Tnozzle [K] | 273.48 | 274.65 | 278.55 | |
EmissionBG [μA] | 1.0 | 0.85 | 1.08 | |
Emissionsample [μA] | ||||
Exposure [s] | 10 | 10 | 7 | |
Comment | shadows | too light |
IR:
not available yet
NMR:
not available yet
Structure:
Experimental (GED)
re structure <bib id="CannevaCEJ2015" />.
Most stable anti conformer (79(8) % @ 277K):
<jmol>
<jmolApplet> <inlineContents>
16 Anti O -2.732946097814 -0.141112835416 0.000000000000 N -1.588549164540 -0.485293988590 0.000000000000 S -0.443642695970 0.864622665781 0.000000000000 C 1.094159127663 -0.123821196570 0.000000000000 C 1.115940301719 -1.027064610781 -1.221922977630 C 2.168570707288 0.953719621593 0.000000000000 C 1.115940301719 -1.027064610781 1.221922977630 H 2.069101344251 -1.585525500113 -1.222942141852 H 1.044285322017 -0.420165364556 -2.139020938611 H 0.276105881904 -1.737855724012 -1.180951120492 H 3.151927107724 0.451807453350 0.000000000000 H 2.082722369826 1.582628391850 0.901553444721 H 2.082722369826 1.582628391850 -0.901553444721 H 2.069101344251 -1.585525500113 1.222942141852 H 0.276105881904 -1.737855724012 1.180951120492 H 1.044285322017 -0.420165364556 2.139020938611
</inlineContents> </jmolApplet>
</jmol>
Syn conformer (21(8) % @ 277K):
<jmol>
<jmolApplet> <inlineContents>
16 Syn O 1.997343040375 0.935999445240 0.000000000000 N 1.976043501562 -0.265580801235 0.000000000000 S 0.411636918060 -1.037310089653 0.000000000000 C -0.894267408788 0.242565831680 0.000000000000 C -0.951350789054 0.925789685655 -1.357819565183 C -2.153047346125 -0.615778958671 0.000000000000 C -0.951350789054 0.925789685655 1.357819565183 H -1.794817722517 1.639169276452 -1.342662854227 H -1.124510772805 0.175251921221 -2.145843269310 H -0.018351220031 1.471953917315 -1.557822908175 H -3.022184941724 0.065646405201 0.000000000000 H -2.188641557322 -1.249259166343 0.901791023361 H -2.188641557322 -1.249259166343 -0.901791023361 H -1.794817722517 1.639169276452 1.342662854227 H -0.018351220031 1.471953917315 1.557822908175 H -1.124510772805 0.175251921221 2.145843269310
</inlineContents> </jmolApplet>
</jmol>
Experimental (X-Ray):
not available yet
Prepared by
Mauricio/Antonella: <bib id="CannevaCEJ2015" />