Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification

Publications

2004

	ACD/PNMR DB software
	Other NMR Predictors and Databases
	NMR Resources, ACD/Labs Online

Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification

By Louis D. Quin and Antony J. Williams

With a spin quantum number of 1/2, the phosphorus nucleus ³¹P, the only natural isotope of this element, will give a single spectral line, whose chemical shift is highly indicative of the particular phosphorus functional group, and is generally predictable from studying the effects of structural change. Said that, it is well recognized that ³¹P NMR shifts can be influenced by structural changes, and anyone reporting ³¹P chemical shifts should rationalize the data with the structure at phosphorus to avoid assignment errors. Chemists and Analysts should be observant about any unusual effects that might be operating on the shielding phenomenon. This book is designed to aid the researcher, especially students or newcomers to the field, in these tasks, and to help in developing an understanding of the factors that lead to a certain shift.

While the existing literature contains many fine reviews on ³¹P NMR, an introductory yet comprehensive survey of the chemical shift effects for the various functional groups, written in an instructional mode, is not available. In this text, Dr. Louis D. Quin (Adjunct Professor, University of North Carolina-Wilmington; James B. Duke Professor Emeritus, Duke University; and Professor Emeritus, University of Massachusetts-Amherst) summarizes his comprehensive knowledge of phosphorus chemistry to provide a through grounding for the chemist in the NMR properties of the nucleus. By coupling this capability, in a single book, with a review and validation of the software tools to aid in the interpretation of ³¹PNMR, we hope to fulfill this need for a first-class handbook on phosphorus NMR.

ISBN 0-9735913-0-7

Price: $99US
(plus shipping and applicable taxes)

To order, please contact ACD/Labs by phone:
Toll free (USA and Canada): 1-800-304-3988
Voice: (416) 368-3435,
or fill in the request form below.

Table of Contents	Page
Foreword	5
Chapter 1. Introduction to P-31 NMR Spectroscopy	7
A. Some Aspects of P-31 NMR Spectroscopy	7
B. Factors Influencing P-31 Chemical Shifts	9
C. Compilations of P-31 Shift Data	13
D. Computer Programs for Chemical Shift Prediction	14
E. Preliminary Comments to the Chapters on P-31 Interpretations	14
Chapter 2. Phosphoric Acid Derivatives	15
A. Alkyl and Aryl Phosphates; Biophosphates	15
B. Amino and Imino Derivatives of Phosphates	18
C. Halo Derivatives of Phosphates and Phosphoramides	21
D. Pyrophosphates and Triphosphates	23
E. Cyclic Phosphates and Phosphoramides	25
F. Predicting Chemical Shifts of Phosphates and Phosphoramides	28
Chapter 3. Phosphonic and Phosphinic Acids and Derivatives	29
A. P-Alkyl Phosphonic Acids and Esters	29
B. P-Aryl Phosphonic Acids and Esters	33
C. H-Phosphonates	35
D. Phosphinic Acids (R₂PO(OH)) and Esters	37
E. Phosphonamides and Phosphinamides	38
F. P-Halo Derivatives	38
G. Effects from Incorporating the P-Function in Cyclic Structures	40
Chapter 4. Thio and Seleno Derivatives of Phosphates, Phosphonates and Phosphinates	43
A. Effects of Replacing P=O by P=S or P=Se	43
B. P-SR and P-SeR Functions	44
C. Thio Acids and Their Resonant Anions	45
Chapter 5. Phosphonous and Phosphinous Acid Esters and Amides	49
A. Phosphonous Acid Esters (Phosphonites)	49
B. Phosphinous Acid Esters (Phosphinites)	50
C. Amides of Phosphonous and Phosphinous Acids	51
Chapter 6. Phosphonous and Phosphinous Acid Halides (Halophosphines)	53
A. Phosphonous Halides	53
B. Phosphinous Halides	55
Chapter 7. 3-Coordinate Phosphorous Acid Derivatives	57
A. Alkyl and Aryl Phosphites	57
B. Halophosphites	57
C. Phosphoramidites and Triaminophosphines	58
D. Other Types of Phosphite Derivatives	59
Chapter 8. Phosphines	61
A. Primary Phosphines	61
B. Secondary Phosphines; Phosphide Anions	62
C. Tertiary Phosphines	64
D. Calculations of the Chemical Shifts of Phosphines	68
Chapter 9. Phosphine Oxides, Sulfides and Selenides	71
A. Primary Phosphine Oxides	71
B. Secondary Phosphine Oxides	71
C. Tertiary Phosphine Oxides	71
D. Effects of Replacing Oxygen by Sulfur or Selenium	72
Chapter 10. Phosphonium Salts and Ylides	75
A. Protonated Phosphines	75
B. Quaternary Phosphonium Salts	75
C. Ylides	77
Chapter 11. Heterophosphonium Salts	79
Chapter 12. Compounds with 5- and 6-Coordinate Phosphorus	81
A. The 5-Coordinate Phosphoranes	81
B. Compounds with 6-Coordinate Phosphorus	83
Chapter 13. Compounds with P-P Bonds	87
Chapter 14. Phosphorus Compounds with True Multiple Bonds to P	91
A. General	91
B. The Phosphorus-Carbon Triple Bond	91
C. The Phosphorus-Carbon Double Bond	91
D. The Phosphorus-Nitrogen Double Bond	92
E. The Phosphorus-Phosphorus Double Bond	93
F. Double Bonds to Other Atoms	93
Chapter 15. Special Families of Heterocyclic Phosphines	95
A. Unsaturated 5-membered rings	95
B. Unsaturated Bicyclic Structures	96
C. The C=P unit in 5- and 6-membered Rings	98
Chapter 16. Computer Assisted Structure Verification	101
A. An Introduction to NMR Prediction Technology	101
B. P-31 NMR Prediction	102
C. Enhancing NMR Prediction with User Training	104
D. Validating P-31 NMR Prediction	105
E. Structure Verification Using Content Databases	110
F. Multinuclear Database Searching to Enable Structure Verification	113
G. Conclusion	116
References	117
APPENDIX A	121
Conversion of ACD/XNMR ID Numbers to Journal References	121
APPENDIX B	129
APPENDIX C	130

To reserve your copy please submitting the request below:

TOP

This page was last updated 21 November 2006