From owner-chemistry |-at-| ccl.net Tue Aug 2 09:36:01 2016 From: "Tobias Kraemer t.kraemer,+,hw.ac.uk" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52346-160802084544-29406-1hb0PeOuwrac9WfPQxHMPg|*|server.ccl.net> X-Original-From: "Tobias Kraemer" 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 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 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> ________________________________ Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Dr. RENJITH RAVEENDRAN PILLAI