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2 edition of effect of para-substitution on properties of the N-H bond in anilines. found in the catalog.

effect of para-substitution on properties of the N-H bond in anilines.

Victor Vallance

effect of para-substitution on properties of the N-H bond in anilines.

by Victor Vallance

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Published by Loughborough University of Technology in [Loughborough .
Written in English


Edition Notes

Thesis (Ph. D.) - Loughborough University of Technology, 1969.

ContributionsLoughborough University of Technology.
ID Numbers
Open LibraryOL16247059M

Primary (1°) amines —Primary amines arise when one of three hydrogen atoms in ammonia is replaced by an alkyl or aromatic group. Important primary alkyl amines include, methylamine, most amino acids, and the buffering agent tris, while primary aromatic amines include aniline. Secondary (2°). The Chemistry of Anilines, Part 1 & 2 (Patai) [Rappoport, Zvi] on *FREE* shipping on qualifying offers. The Chemistry of Anilines, Part 1 & 2 (Patai)Author: Zvi Rappoport.

Athanassios K. Boudalis, Yiannis Sanakis, Catherine P. Raptopoulou and Vassilios Psycharis, Ligand-induced electronic effects in the physical properties of transition metal clusters: Modulation of Mössbauer parameters and magnetic exchange couplings in complexes by the R substituent, Inorganica Chimica Acta, /, , 1 Cited by: (ii) when the substituent has a weak +R effect but a strong -I effect Chloro group (-Cl) is common example. Since -I- effect outweighs the +R effect, therefore, all the three o-, m- and p- chloroanilines are weaker bases than aniline. However, due to ortho-effect, o-chloroaniline is the weakest base. Further in p-chloroaniline is the weakest base/5(K).

The effect of introducing electron withdrawing groups, e.g. Cl, NO 2, close to a basic center is to decrease the basicity, due to their electron withdrawing inductive effect. Thus the amine is found to be virtually non - basic, due to the three powerfully electron withdrawing CF 3 groups. This can well be explained on the basis of more ‘s’ character on lone pair of N. Boc because B!N bonds readily hydrolyze.[8] Whereas sufficiently acidic N!H and O!H bonds will react with boron hydrides to evolve dihydrogen and to form B!N or B!O bonds, the N!H bonds of pyrrole and indole do not spontaneously react with HBpin to generate N!B bonds. This is clearly a kinetic issue as calculations (B3LYP//++.


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Effect of para-substitution on properties of the N-H bond in anilines by Victor Vallance Download PDF EPUB FB2

The effect of para-substitution on properties of the N–H bond in anilines The effects of p-substitution on certain properties of the N–H bond in aniline have been examined in Author: Victor Vallance.

The effects of p-substitution on certain properties of the N-H bond in aniline have been examined in this experimental : Victor Vallance. N–H bond dissociation enthalpies calculated for 42 mono-substituted anilines.

• DFT/B3LYP and DFT/PBE0 results more reliable than SCC-DFTB ones. • Comparison of substituent effect in anilines with phenols and thiophenols. • Geometry-based descriptors of substituent effect by: 7.

The N-H bond dissociation enthalpies (BDE's) of 40 anilines (pGC(6)H(4)NHY) from series 1 to 4 with alpha-Y and p-G substituents and the stability of related radicals (pGC(6)H(4)Ndot;Y) were.

A COMPARATIVE STUDY OF META/PARA SUBSTITUTION EFFECTS ON THE HYDROGEN-BONDED COMPLEX OF ANILINE- H 2 O: OBSERVATIONS FROM COMPUTATION. Journal of Theoretical and Computational Chemistry10 (05), DOI: /SCited by: The effect may be significantly enhanced by a substituent through resonance interaction from electron-attracting substituents.

The NHB interactions lead to a substantial planarization of the group, whereas NHB interactions do by: To this end, we have undertaken detailed studies on: (i) deformations of para-substituted nitrobenzene derivatives found in the solid state; (ii) controlled deformations carried out by rotation of the nitro group in para-nitroaniline (PNA), Scheme 1; (iii) the influence of intermolecular hydrogen (H-) bonding of the amino group on properties of the nitro group in by: 8.

[Show full abstract] substituent effect on the N–H bond dissociation enthalpies (BDEs). Calculated BDEs for para-substituted anilines are in good agreement with available experimental results.

The absorption of the N H group of the solvent-bonded species gives a broad shoulder Fig. o-Nitro-y-methylaniline in pyridine solution, M in 0'1-mm cells.

on the low-frequency side of the sharp absorption band due to the chelated form (Fig. This sharp band is at the same frequency Cited by: The strength of H-bond was correlated with geometrical parameters such as proton-acceptor (H∙∙∙∙Y) distance, the length of proton donating bond (X-H).

In all the complexes N-H and O-H stretching frequencies are red-shifted. The effect of alkyl substitution on N-H and O-H. The aniline molecule is nonplanar, with its NH2 group lying at an angle θ of approximately 42° to the plane of the benzene ring.

Substituents on the phenyl ring alter this out-of-plane angle as well as other molecular properties such as the ring bond lengths and angles, the barrier to inversion Einv, and the pKa of the animo group.

O−H bond dissociation energies (BDEs) of phenol, p-aminophenol, and p-nitrophenol have been computed using ab initio and density functional theory (DFT) methods.

The MP2 and MP4 methods consistently overestimate the absolute BDEs but provide reasonable relative BDEs. Spin projected MP2 and MP4 energies are not able to reproduce the substituent effects on the by: Finally, α-substitution was found to be able to significantly change the substituent effects.

ρ + values for N−H BDEs of 4-C 6 H 4 NCH 3-H and 4-C 6 H 4 NF−H are − and − kcal/mol, by: The hydrogen bonding between modifier and Au(CN) 2 −1, the three-center N H F bond and other amine compounds, are also investigated by FT-IR methods.

In our previous work [14], different substituents of N -methylferrocene of aniline compounds were investigated by FT-IR and it has been found that the solvents and concentrations of the Cited by: The basicity of aniline derivatives substituted with F, Cl, OH, NO 2, and CN groups in ortho, meta, and para positions is quantitatively related to different properties obtained from the QTAIM theory.

The linear relationships obtained between these properties and the pK a values improve significantly when ortho, meta, and para substituted anilines are considered by: 9. For alkyl substituents, the C–H bonds of the alkyl groups interact with the nearby π-system via hyper-conjugation, while the amino group shares its lone pair electrons with the π-electron cloud in the ring via conjugation whose effect is the donation of electrons from the N–H bond to the ring C–H oscillator.Cited by: Water effect on the bond dissociation energy of O —H and N —H bonds in phenol and aniline: The testing of simple molecular dynamics model Martin Michalík a, Adam Vagánekb, Peter Poliak a aDepartment of Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK 37 Bratislava, Slovakia.

Aniline is a clear to slightly yellow liquid with a characteristic odor. It does not readily evaporate at room temperature.

Aniline is slightly soluble in water and mixes readily with most organic solvents. Aniline is used to make a wide variety of products such as polyurethane foam, agricultural chemicals, synthetic dyes, antioxidants, stabilizers for the rubber industry, herbicides.

Homolytic N–H bond cleavage in anilines: Energetics and substituent effect Adam Vagánek, Ján Rimarčík, Michal Ilčin, Peter Škorňa, Vladimír Lukeš, Erik Klein Computational and Theoretical ChemistryCited by: C–H bond sulfonylation of anilines with the insertion of sulfur dioxide under metal-free conditions is described.

2-Sulfonylanilines are generated in moderate to good yields through a three-component reaction of anilines, DABCO(SO 2) 2, and aryldiazonium tetrafluoroborates under mild metal catalysts or additives are needed for this by:. PHYSICAL PROPERTIES1.

Among aliphatic amines, the lower members are gases while higher members are liquids. Among arylamines, the lower members are liquids while higher members are solids.

Aniline is the parent molecule of a vast family of aromatic amines. Since its discovery in it has become one of the hundred most important building blocks in chemistry. Aniline is used as an intermediate in many different fields of applications, such as isocyanates, rubber processing chemicals, dyes and pigments, agricultural chemicals and : Zvi Rappoport.Aniline reacts with strong acids to form anilinium (or phenylammonium) ion (C 6 H 5-NH 3 +).

Traditionally, the weak basicity of aniline is attributed to a combination of inductive effect from the more electronegative sp 2 carbon and resonance effects, as the lone pair on the nitrogen is partially delocalized into the pi system of the benzene ring.

(see the picture below):Chemical formula: C₆H₇N.