Get Density-functional theory of atoms and molecules PDF

By Robert G. Parr

ISBN-10: 0195042794

ISBN-13: 9780195042795

ISBN-10: 0195092767

ISBN-13: 9780195092769

This ebook is a rigorous, unified account of the elemental ideas of the density-functional conception of the digital constitution of topic and its functions to atoms and molecules. Containing a close dialogue of the chemical capability and its derivatives, it presents an figuring out of the thoughts of electronegativity, hardness and softness, and chemical reactivity. either the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the fundamental theorems are awarded, and large references to the literature are integrated. introductory chapters and several other appendices offer all of the historical past fabric beneficial past a data of straight forward quantum idea

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2006, 5, 3951. Seganish, W. ; Handy, C. ; DeShong, P. J. Org. Chem. 2005, 70, 8948. McElroy, W. ; DeShong, P. Org. Lett. 2003, 5, 4779. (a) Denmark, S. -M. J. Am. Chem. Soc. 2002,124, 15196. b) Denmark, S. -M. J. Am. Chem. Soc. 2004, 126, 12432. -i. Tetrahedron Lett. 2007, 48, 8442. Mowery, M. ; DeShong, P. Org. Lett. 1999,1, 2137. Denmark, S. ; Sweis, R. F. J. Am. Chem. Soc. 2001,123, 6439. 47 Chapter 1. 3 Kumada Cross-Coupling Reaction Mathew J. 1 Description The Kumada cross-coupling reaction was originally reported as the nickelcatalyzed cross-coupling of Grignard reagents with aryl- or alkenyl halides.

Instead, ligand exchange with the formate anion gives species 114, which can decarboxylate, providing hydridopalladium complex 115. Reductive elimination provides indoline 116, regenerating the palladium(O) catalyst. 81 29 Chapter 1. Organometallics Pd(0) Pdl 113 112 111 +NaOCHO -Nal -Pd(0) Pd02CH PdH CO, 115 116 114 This reductive Heck reaction has become a useful tool in cyclization reactions for complex molecule synthesis. 82 Slow addition of Herrmann's catalyst (97)62 to substrate 117 provided intermediate 118 in a reliable 65% yield.

13. 14. 15. 16 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. 31. 32. 33. 34. 35. 36. 37. 38. 39. 40. 41. 42. 43. 44. 45. 46. Name Reactions for Homologations-1 [R] Denmark, S. ; Ober, M. H. Aldrichimica Ada 2003, 36, 75. [R] Spivey, A. C ; Gripton, C. J. ; Hannah, J. P. Curr. Org. Synth. 2004, 7,211. [R] Handy, C. ; Manoso, A. ; McElroy, W. ; Seganish, W. ; DeShong, P. Tetrahedron 2005, 61, 12201. [R] Denmark, S. ; Baird, J. D. Chem. Eur. J. 2006,12, 4954. Hiyama, T. J. Organometal. Chem.

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Density-functional theory of atoms and molecules by Robert G. Parr


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