CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical
shift
- From: "Tobias Kraemer" <t.kraemer#%#hw.ac.uk>
- Subject: CCL:G: Absolute shielding constatn of H and C in TMS for
NMR chemical shift
- Date: Tue, 2 Aug 2016 08:45:41 -0400
Sent to CCL by: "Tobias Kraemer" [t.kraemer{}hw.ac.uk]
Dear Renjith,
You will need the isotropic magnetic shielding tensors, hence pick the
value listed after "Isotropic =" for each nucleus. Now, it doesn't
look
like you have imposed Td symmetry onto the molecule. You can average over
the individual isotropic magnetic shieldings for each atomic species,
which will yield a value for sigma_ref for H and C. You can see from the
list that the values for each atom type are quite close to each other.
Hope this helps
Tobias
Dr. Tobias Kraemer MRSC
Research Associate
Institute of Chemical Sciences
School of Engineering & Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS
United Kingdom
email: t.kraemer!=!hw.ac.uk
phone: +44 (0)131 451 3259
Dear Friends,
I have done NMR calculation of TMS using DFT/B3LYP/6-311++G(d,p) level in
Gaussian09. In the output file I got the following results.
SCF GIAO Magnetic shielding tensor (ppm):
1 Si Isotropic = 350.9089 Anisotropy = 23.3291
XX= 364.5002 YX= -3.4060 ZX= -8.4237
XY= -6.6748 YY= 352.7363 ZY= -20.1987
XZ= -6.3689 YZ= -20.9005 ZZ= 335.4903
Eigenvalues: 320.0267 366.2384 366.4616
2 H Isotropic = 27.6931 Anisotropy = 6.8972
XX= 25.6639 YX= 0.7693 ZX= 1.0970
XY= 0.7241 YY= 27.4233 ZY= 3.0600
XZ= 1.1364 YZ= 3.0440 ZZ= 29.9922
Eigenvalues: 25.3892 25.3989 32.2913
3 C Isotropic = 189.7463 Anisotropy = 10.1622
XX= 190.6117 YX= 1.3229 ZX= -1.2917
XY= -0.1326 YY= 193.5918 ZY= -6.9214
XZ= -0.9132 YZ= -4.2351 ZZ= 185.0356
Eigenvalues: 182.2206 190.4973 196.5212
4 C Isotropic = 189.7744 Anisotropy = 10.0913
XX= 193.9753 YX= 0.0365 ZX= -4.0105
XY= -1.7061 YY= 188.6455 ZY= -2.5958
XZ= -5.6748 YZ= -4.5671 ZZ= 186.7023
Eigenvalues: 182.2621 190.5591 196.5019
5 C Isotropic = 189.7579 Anisotropy = 10.1740
XX= 194.1137 YX= -3.7096 ZX= -0.5168
XY= -2.7144 YY= 188.3291 ZY= -4.4505
XZ= 2.0998 YZ= -5.6908 ZZ= 186.8309
Eigenvalues: 182.2505 190.4826 196.5406
6 H Isotropic = 32.3862 Anisotropy = 10.4268
XX= 30.7754 YX= 0.8238 ZX= -4.7195
XY= 1.0531 YY= 29.9167 ZY= -1.4742
XZ= -4.5227 YZ= -1.2606 ZZ= 36.4664
Eigenvalues: 28.1783 29.6428 39.3373
7 H Isotropic = 32.6324 Anisotropy = 9.5086
XX= 33.7093 YX= -3.9762 ZX= 0.3337
XY= -4.2097 YY= 35.1699 ZY= -2.0964
XZ= 0.3073 YZ= -2.3609 ZZ= 29.0179
Eigenvalues: 28.0433 30.8823 38.9714
8 H Isotropic = 32.5971 Anisotropy = 8.4056
XX= 32.9969 YX= 3.1214 ZX= 3.6323
XY= 3.1402 YY= 32.7549 ZY= 1.4633
XZ= 3.4972 YZ= 1.5274 ZZ= 32.0396
Eigenvalues: 28.5943 30.9962 38.2008
9 H Isotropic = 32.3837 Anisotropy = 10.4366
XX= 37.8260 YX= 0.1568 ZX= 3.6735
XY= 0.0681 YY= 28.1777 ZY= 0.0444
XZ= 3.3682 YZ= 0.2128 ZZ= 31.1473
Eigenvalues: 28.1719 29.6378 39.3414
10 H Isotropic = 32.6405 Anisotropy = 9.5061
XX= 31.3241 YX= 1.0736 ZX= -2.3375
XY= 1.0382 YY= 33.4056 ZY= -4.9675
XZ= -2.0053 YZ= -5.0269 ZZ= 33.1919
Eigenvalues: 28.0607 30.8829 38.9779
11 H Isotropic = 32.5950 Anisotropy = 8.4110
XX= 30.5468 YX= -0.8270 ZX= -1.8590
XY= -0.7204 YY= 35.4200 ZY= 3.8496
XZ= -1.9133 YZ= 3.7707 ZZ= 31.8181
Eigenvalues: 28.5739 31.0087 38.2023
12 H Isotropic = 32.6383 Anisotropy = 9.5086
XX= 38.6520 YX= 1.0780 ZX= -1.3408
XY= 0.7935 YY= 30.1038 ZY= -1.5671
XZ= -1.2956 YZ= -1.3783 ZZ= 29.1593
Eigenvalues: 28.0582 30.8794 38.9774
13 H Isotropic = 32.5961 Anisotropy = 8.4179
XX= 30.4918 YX= -1.0413 ZX= 0.3605
XY= -0.9231 YY= 29.1174 ZY= 0.3169
XZ= 0.3869 YZ= 0.4000 ZZ= 38.1792
Eigenvalues: 28.5808 30.9995 38.2081
14 H Isotropic = 32.3895 Anisotropy = 10.4394
XX= 29.3117 YX= -1.4233 ZX= 0.7311
XY= -1.2598 YY= 39.1697 ZY= 0.2515
XZ= 0.6449 YZ= -0.0576 ZZ= 28.6870
Eigenvalues: 28.1801 29.6393 39.3491
Out of these which value should I take as absolute shielding constant for
H and C?
Regards
Dr. Renjith Raveendran Pillai
On Mon, Aug 1, 2016 at 7:25 PM, Hans-Ullrich SIEHL ullrich.siehl%x%uni-
ulm.de <owner-chemistry!=!ccl.net> wrote:
Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de]
Dont forget that TMS has symmetry TD
Hans-Ullrich Siehl
Mon 01.08.2016, 15:55:07 (CEST)
On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com
wrote:
Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com]
Just calculate tetramethylsilane (TMS) at exactly the same level, and use
that calculated value as zero. A very rapid calculation.
/Per-Ola
Sent from my iPhone
On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor *
gmail.com <owner-chemistry a ccl.net> wrote:
Sent to CCL by: "Renjith Raveendran Pillai"
[renjithkadavoor:_:gmail.com]
Dear Friends,
I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO
using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level.
In order to calculate 1H and 13 C NMR chemical shifts values
theoretically, I want to know the values of absolute shielding constants
of hydrogen and carbon. Anyone Please help me.
Regards
Dr. Renjith Raveendran Pillai
Assistant Professor
Univeristy of Kerala
Trivandrum, Kerala, India
email: renjithkadavoor]-[gmail.com>
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Dr. RENJITH RAVEENDRAN PILLAI