Quantum-Chemical Study of Acid–Base Interaction between Alkylamines and Different Brønsted Acids

Quantum-chemical results are summarized and analyzed from studying the interactions of NH 3 and alkylamines (R) n NH 3– n (R = CH 3 , C 2 H 5 , C 3 H 7 , C 4 H 9 , and n = 1–3) with a series of protic acids of different strengths. Data are obtained on the proton affinity of alkylamines and acid anio...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2022-12, Vol.96 (12), p.2704-2711
Main Authors: Fedorova, I. V., Yablokov, M. E., Safonova, L. P.
Format: Article
Language:English
Subjects:
Affinity
Alkylamines
Ammonia
Anions
Chemistry
Chemistry and Materials Science
Ion pairs
Physical Chemistry
Protons
Quantum chemistry
Structure of Matter and Quantum Chemistry
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Summary:Quantum-chemical results are summarized and analyzed from studying the interactions of NH 3 and alkylamines (R) n NH 3– n (R = CH 3 , C 2 H 5 , C 3 H 7 , C 4 H 9 , and n = 1–3) with a series of protic acids of different strengths. Data are obtained on the proton affinity of alkylamines and acid anions. Energy characteristics of molecular complexes and ion pairs formed after acid–base interaction are assessed. It is proposed that the difference between the proton affinity of an acid anion and alkylamine be used to assess the degree of proton transfer in acid–base interactions.
ISSN:0036-0244
1531-863X
DOI:10.1134/S003602442212010X