Modelling 1H NMR Spectra of Organic Compounds: Theory, Applications and NMR Prediction Software [Hardcover]

• Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra
• Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available
• Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra

Chapter 1: Introduction to 1H NMR.

1.1 Historical background.

1.2 Basic Theory.

1.3 The 1H chemical shift.

1.3.1.Nuclear shielding, reference compounds,.

1.4. 1H Substituent chemical shifts (SCS).

1.4.1. Two-bond effects (H.C.X), Shoolerys rules,.

1.4.2. Three-bond effects (H.C.C.X).

1.4.3.1H SCS in olefins and aromatics.

1.5 Long range effects on 1H chemical shifts.

1.5.1. Steric (Van-der-Waals) shifts.

1.5.2. electric field and anisotropic shifts.

1.5.3. ? electron effects, aromatic ring currents.

1.5.4. Hydrogen bonding shifts.

1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems.

Chapter 2: Interpretation of 1H NMR coupling patterns.

2.1 Fine Structure due to HH coupling.

2.2 The Analysis of NMR Spectra.

2.2.1. Nomenclature of the spin system, chemical and magnetic equivalence.

2.2.2. Two interacting nuclei, the AB spectrum.

2.2.3. Three interacting nuclei, the ABX spectrum.

2.2.4. Four interacting nuclei, the ABRX spectrum, the AA?XX? spectrum.

2.2.5. Iterative Computer Analysis, examples.

2.3. The Mechanism of Spin-Spin Coupling.