NMR shielding, J-coupling and EFG analysis with NBOs available – Jochen Autschbach

Learn about NMR shielding, J-coupling and EFG analysis with NBOs with ADF Developer Professor Jochen Autschbach from SUNY Buffalo University, USA.

TIMESTAMPS
00:00 Introduction to Jochen Autschbach
01:01 Introduction
01:40 Outline
02:29 Computing NMR parameters
04:48 Localized orbitals: Canonical vs. localized MOs
06:32 NLMOs versus NBOs
07:45 Status Quo
09:19 Analysis features for molecular properties in ADF
10:16 NBO analysis for spin-orbit calculations (Implementation)
16:06 Tl-I NLMO Analysis
19:26 Analysis of J-coupling for Plumbane
21:09 Pt-Tl coupling constants
23:06 Pt complexes, chemical shift analysis (d-orbital rotations)
26:23 Electric field gradients (EFGs)
29:50 Analysis of 27Al EFG-tensors
31:16 AlCl3 EFG decomposition per NBO
34:28 DEMO: [PtCl4]2- NLMO analysis
39:30 DEMO: AlCl3 EFG Analysis
44:37 Questions from the audience

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