C4H9NOS-1: Difference between revisions

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(CH<sub>3</sub>)<sub>3</sub>CSNO (ME3)
''tert''-butylthionitrite, (CH<sub>3</sub>)<sub>3</sub>C–SNO
== Experimental / molecular properties: ==
== Experimental / molecular properties: ==


Line 14: Line 14:
| P [mbar] || 2.83*10<sup>-5</sup> || 3.7*10<sup>-5</sup> || *10<sup>-5</sup> ||
| 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 || ||
| T<sub>sample</sub> [K] || 274.82 || 276.90 || 272.75 ||
|-
|-
| T<sub>nozzle</sub> [K] || 273.48 || 274.65 || ||
| T<sub>nozzle</sub> [K] || 273.48 || 274.65 || 278.55 ||
|-
|-
| Emission<sub>BG</sub> [μA] || 1.0 || 0.85 || ||
| Emission<sub>BG</sub> [μA] || 1.0 || 0.85 || 1.08 ||
|-
|-
| Emission<sub>sample</sub> [μA] ||  || || ||
| Emission<sub>sample</sub> [μA] ||  || || ||
|-
|-
| Exposure [s] || 10 || 10 || ||
| Exposure [s] || 10 || 10 || 7 ||
|-
|-
| Comment ||  || shadows || too light ||
| Comment ||  || shadows || too light ||
Line 33: Line 33:


== Structure: ==
== Structure: ==
=== Experimental (GED) r<sub>e</sub>: ===
=== 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): ===
=== Experimental (X-Ray): ===
not available yet
not available yet


== Literature / preparation: ==
=== Prepared by ===
=== prepared by: ===
Mauricio/Antonella: <bib id="CannevaCEJ2015" />
Mauricio/Antonella

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" />

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