| System |
C-S Length (Å),
νSC (cm-1)b |
AIM: ρ(r)C-S,
∇2ρ(r), εc |
ELF: C-S integrald
|
NBO/Wiberge |
Digital
Repositoryf |
| HC≡S+ |
1.4902, 1403
|
; 0.275 ;
+0.723, 0.00
|
g
h
|
-, 2.94 |
10042/to-3617
10042/to-3661 |
| 1, X=TfO |
1.4898h, 1393
|
; 0.283;
+0.618, 0.022h
|
|
-, 2.67 |
10042/to-3628
10042/to-5102 |
| C=S |
1.5505, 1269
|
; 0.276;
+0.226, 0.00
|
|
-, 2.70 |
10042/to-3616
10042/to-5107 |
| 1, X=F |
1.5273, 1272
|
; 0.278;
+0.150, 0.261
|
|
-, 2.44 |
10042/to-3624
10042/to-3654 |
| 1, X=Cl |
1.5352, 1244
|
; 0.272;
+0.163, 0.196
|
|
119.3, 2.38 |
10042/to-3622
10042/to-3655 |
| 1, X=HO |
1.5549, 1205
|
; 0.272;
-0.114, 0.380
|
|
44.0, 2.27 |
10042/to-3627
10042/to-3653 |
| 1, X=H2N |
1.5889, 1012/1131
|
; 0.265;
-0.460, 0.459
|
|
24.5, 2.05 |
10042/to-5199
10042/to-5200 |
| 1, X=CN |
1.6322, 842/1040
|
; 0.250;
-0.575, 0.126
|
|
17.5, 1.81 |
10042/to-3638
10042/to-5106 |
| 1, X=H2B |
1.7110, 814
|
; 0.221;
-0.436, 0.052
|
|
6.1, 1.54 |
10042/to-3625
10042/to-3662 |
| CH3SH |
1.8255, 719
|
; 0.178;
-0.278, 0.09
|
|
-, 1.04 |
10042/to-3615
10042/to-5105 |
|
|
|
aDisplay requires a Java-enabled Web browser, 3D models and 2D diagrams being invoked by clicking on any of the labelled buttons or pull-down menus in the left hand navigation window. The resulting Jmol display can also be controlled by a pull down menu produced by a right-mouse click in the right hand viewing window, from which individual coordinate files can also be acquired. bCCSD(T)/cc-pVTZ, calculated using Gaussian 09, Rev A2. cCalculated at the CCSD/cc-pVTZ level using natural orbitals with the programs AIMALL V. 9.10.17 (aim.tkgristmill.com/) and AIM2000 (www.aim2000.de/). Bond critical points as shown as small purple spheres, and ring critical points as larger yellow spheres. The value of ρ(r) at the critical point is shown as an attached label. dELF function η calculated at the CCSD/cc-pVTZ level using CCSD(T)/cc-pVTZ geometries, with natural orbitals (density=cc keyword) and the program TopMod09 (Feixas F., Matito E., Duran M., Solà M. and Silvi B., 2010, submitted for publication). The basin integrations are shown as attached labels, with the basin centroids shown as small magenta spheres. eNBO interaction energy (kcal mol-1) between LP(carbon) and BD* (S-X), calculated using B3LYP/cc-pVTZ wavefunctions at CCSD(T)/cc-pVTZ geometries for the NBO population analysis and the Wiberg bond index of the C-S bond. fOAI-PMH compliant Digital repository identifier, resolved as e.g. http://dx.doi.org/10042/to-2494 gUsing TopMod09, a single ELF basin for the CS bond is identified, having a centroid located along the bond, with the total basin integration shown. Using DGrid-4.5, the ELF function is identified as a torus, with multiple basin centroids distributed around the centre line of the torus but resulting in the same total integration. hGeometry optimized at the B3LYP/cc-pVTZ level and the wavefunction calculated at the CCSD/cc-pVTZ level.
|