✦ LIBER ✦

Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches for Calculating Tensor Properties

✍ Scribed by Sefzik, Travis H.; Turco, Domenic; Iuliucci, Robbie J.; Facelli, Julio C.

Book ID: 120323166
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 241 KB
Volume: 109
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp0455780

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory calculations o

Density functional theory calculations of 17O NMR chemical shifts for substituted trifluoromethyl aryl ketones

✍ Ito Chao; Ko-Wen Chen; Kwang-Ting Liu; Chia-Chin Tsoo 📂 Article 📅 1998 🏛 Elsevier Science 🌐 French ⚖ 220 KB

A good 17c°rrelati°n is found between density functmnal theory calculated carbonyl 0 NMR chemical shifts and those observed in CCI, solution for 16 ~tled ketones. The calculated values are in good agreement, 0-5 ppm in most cases, with observed ones and show a linear relationship against cr + consta

Density Functional Calculations of 95Mo

Density Functional Calculations of 95Mo NMR Chemical Shifts: Applications to Model Catalysts for Imine Metathesis

✍ Michael Bühl 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 222 KB 👁 1 views

Ab Initio and Density Functional Calcula

Ab Initio and Density Functional Calculations of 19 F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors

✍ DerHovanessian, Ariss; Rablen, Paul R.; Jain, Ahamindra 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 87 KB

Calculation of NMR Chemical Shifts and S

Calculation of NMR Chemical Shifts and Spin−Spin Coupling Constants in the Monosaccharide Methyl-β- d -xylopyranoside Using a Density Functional Theory Approach †

✍ Hricovíni, M.; Malkina, O. L.; Bízik, F.; Nagy, L. Turi; Malkin, V. G. 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 219 KB

1 H and 13 C NMR scaling factors for the

1 H and 13 C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory

✍ Pierens, Gregory K. 📂 Article 📅 2014 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB

An improved scheme for the calculation o

An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory

✍ Skachkov, Dmitry; Krykunov, Mykhaylo; Ziegler, Tom 📂 Article 📅 2011 🏛 NRC Research Press 🌐 French ⚖ 558 KB