From owner-chemistry -A_T- ccl.net Tue Aug 2 07:52:01 2016 From: "Dr. Renjith Raveendran Pillai renjithkadavoor=-=gmail.com" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52343-160801152835-9625-iO8cLnG6ux/9JuowSpJXoQ]![server.ccl.net> X-Original-From: "Dr. Renjith Raveendran Pillai" Content-Type: multipart/alternative; boundary=001a1141b2a0de6b6d053906cdfe Date: Tue, 2 Aug 2016 00:01:09 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr. Renjith Raveendran Pillai" [renjithkadavoor]![gmail.com] --001a1141b2a0de6b6d053906cdfe Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 =3D 350.9089 Anisotropy =3D 23.3291 XX=3D 364.5002 YX=3D -3.4060 ZX=3D -8.4237 XY=3D -6.6748 YY=3D 352.7363 ZY=3D -20.1987 XZ=3D -6.3689 YZ=3D -20.9005 ZZ=3D 335.4903 Eigenvalues: 320.0267 366.2384 366.4616 2 H Isotropic =3D 27.6931 Anisotropy =3D 6.8972 XX=3D 25.6639 YX=3D 0.7693 ZX=3D 1.0970 XY=3D 0.7241 YY=3D 27.4233 ZY=3D 3.0600 XZ=3D 1.1364 YZ=3D 3.0440 ZZ=3D 29.9922 Eigenvalues: 25.3892 25.3989 32.2913 3 C Isotropic =3D 189.7463 Anisotropy =3D 10.1622 XX=3D 190.6117 YX=3D 1.3229 ZX=3D -1.2917 XY=3D -0.1326 YY=3D 193.5918 ZY=3D -6.9214 XZ=3D -0.9132 YZ=3D -4.2351 ZZ=3D 185.0356 Eigenvalues: 182.2206 190.4973 196.5212 4 C Isotropic =3D 189.7744 Anisotropy =3D 10.0913 XX=3D 193.9753 YX=3D 0.0365 ZX=3D -4.0105 XY=3D -1.7061 YY=3D 188.6455 ZY=3D -2.5958 XZ=3D -5.6748 YZ=3D -4.5671 ZZ=3D 186.7023 Eigenvalues: 182.2621 190.5591 196.5019 5 C Isotropic =3D 189.7579 Anisotropy =3D 10.1740 XX=3D 194.1137 YX=3D -3.7096 ZX=3D -0.5168 XY=3D -2.7144 YY=3D 188.3291 ZY=3D -4.4505 XZ=3D 2.0998 YZ=3D -5.6908 ZZ=3D 186.8309 Eigenvalues: 182.2505 190.4826 196.5406 6 H Isotropic =3D 32.3862 Anisotropy =3D 10.4268 XX=3D 30.7754 YX=3D 0.8238 ZX=3D -4.7195 XY=3D 1.0531 YY=3D 29.9167 ZY=3D -1.4742 XZ=3D -4.5227 YZ=3D -1.2606 ZZ=3D 36.4664 Eigenvalues: 28.1783 29.6428 39.3373 7 H Isotropic =3D 32.6324 Anisotropy =3D 9.5086 XX=3D 33.7093 YX=3D -3.9762 ZX=3D 0.3337 XY=3D -4.2097 YY=3D 35.1699 ZY=3D -2.0964 XZ=3D 0.3073 YZ=3D -2.3609 ZZ=3D 29.0179 Eigenvalues: 28.0433 30.8823 38.9714 8 H Isotropic =3D 32.5971 Anisotropy =3D 8.4056 XX=3D 32.9969 YX=3D 3.1214 ZX=3D 3.6323 XY=3D 3.1402 YY=3D 32.7549 ZY=3D 1.4633 XZ=3D 3.4972 YZ=3D 1.5274 ZZ=3D 32.0396 Eigenvalues: 28.5943 30.9962 38.2008 9 H Isotropic =3D 32.3837 Anisotropy =3D 10.4366 XX=3D 37.8260 YX=3D 0.1568 ZX=3D 3.6735 XY=3D 0.0681 YY=3D 28.1777 ZY=3D 0.0444 XZ=3D 3.3682 YZ=3D 0.2128 ZZ=3D 31.1473 Eigenvalues: 28.1719 29.6378 39.3414 10 H Isotropic =3D 32.6405 Anisotropy =3D 9.5061 XX=3D 31.3241 YX=3D 1.0736 ZX=3D -2.3375 XY=3D 1.0382 YY=3D 33.4056 ZY=3D -4.9675 XZ=3D -2.0053 YZ=3D -5.0269 ZZ=3D 33.1919 Eigenvalues: 28.0607 30.8829 38.9779 11 H Isotropic =3D 32.5950 Anisotropy =3D 8.4110 XX=3D 30.5468 YX=3D -0.8270 ZX=3D -1.8590 XY=3D -0.7204 YY=3D 35.4200 ZY=3D 3.8496 XZ=3D -1.9133 YZ=3D 3.7707 ZZ=3D 31.8181 Eigenvalues: 28.5739 31.0087 38.2023 12 H Isotropic =3D 32.6383 Anisotropy =3D 9.5086 XX=3D 38.6520 YX=3D 1.0780 ZX=3D -1.3408 XY=3D 0.7935 YY=3D 30.1038 ZY=3D -1.5671 XZ=3D -1.2956 YZ=3D -1.3783 ZZ=3D 29.1593 Eigenvalues: 28.0582 30.8794 38.9774 13 H Isotropic =3D 32.5961 Anisotropy =3D 8.4179 XX=3D 30.4918 YX=3D -1.0413 ZX=3D 0.3605 XY=3D -0.9231 YY=3D 29.1174 ZY=3D 0.3169 XZ=3D 0.3869 YZ=3D 0.4000 ZZ=3D 38.1792 Eigenvalues: 28.5808 30.9995 38.2081 14 H Isotropic =3D 32.3895 Anisotropy =3D 10.4394 XX=3D 29.3117 YX=3D -1.4233 ZX=3D 0.7311 XY=3D -1.2598 YY=3D 39.1697 ZY=3D 0.2515 XZ=3D 0.6449 YZ=3D -0.0576 ZZ=3D 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] > Don=C2=B4t 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 us= e >> 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 mess= age >> 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. 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