Chapter 1 contemporary advances within the theoretical remedy of acid derivatives (pages 1–58): I. G. Csizmadia, M. R. Peterson, C. Kozmutza and M. A. Robb
Chapter 2 Thermochemistry of acid derivatives (pages 59–66): Robert Shaw
Chapter three Chiroptical homes of acid derivatives (pages 67–120): Rolf Hakansson
Chapter four Mass spectra of acid derivatives (pages 121–174): S. W. Tam
Chapter five Complexes of acid anhydrides (pages 175–212): R. Foster
Chapter 6 Hydrogen bonding in carboxylic acids and derivatives (pages 213–266): Dusan Hadzi and Snegulka Detoni
Chapter 7 The synthesis of carboxylic acids and esters and their derivatives (pages 267–490): Michael A. Ogliaruso and James F. Wolfe
Chapter eight The chemistry of lactones and lactams (pages 491–531): G. V. Boyd
Chapter nine The chemistry of orthoamides of carboxylic acids and carbonic acid (pages 533–599): W. Kantlehner
Chapter 10 Detection and backbone of acid derivatives (pages 601–640): W. H. Prichard
Chapter eleven The photochemistry of natural acids, esters, anhydrides, lactones and imides (pages 641–753): Richard S. Givens and Nissim Levi
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Additional info for Acid Derivatives: Volume 1 (1979)
This finding was in agreement b i t h earlier work involving electrostatic potential contours' 0 5 . Similar findings were reported10G for the interaction of formamide and other cations such as Na+ and K+. Theoretical studies of protonation of other acid derivatives such as esters and anhydrides have not been made. However, an experimental study on the P A values 1. R e c e n t advances in t h e theoretical treatment of acid derivatives I -160- I 41 I - I I 0 I - 1901 I I 6 ATOMIC FIGURE 16. 9 8 7 NUMBER ( I ) Experimental proton affinities of acetaldehyde and formic acid.
E=E(ol,02) (56) Interconversion of these carbonyl-protonated species may also be achieved by rotating the C-OH bonds. 5 kcal/mole above the lowest minimum (mini )4 l . H I I I min2 TS3 minl Turning t o the protonation of formamide, the first question is the site of protonation. There are two possibilities: 0-protonation and N-protonation. A number of papers’ O 3 dealing with the problem reported computed proton affinities indicating t h a t 0-protonated formamide is more stabie than :he N-protonated tautomer (see Figure 15) by some 6 kcal/mole.
Reproduced with permission from M. H. Lien, A. C. Hopkinson, M. R. Peterson, K. Yates and 1. G. Csizmadia, Progr. Tlzeoret. Org. , 2, 162 (1977). 1. Recent advances in the theoretical treatment of acid derivatives 53 Figures 23 and 24. The expected topology of the energy surface (Figure 24) also shows the existence of six maxima (m and M), one of which (M) is predicted t o be t h e highest since the OH proton is in close proximity to the CH, group. In addition t o these the approximate positions of the twelve transition states are shown.