CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift



 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