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Charges and Volumes of Functional Groups of Amino Acids and Amino Aldehydes

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Abstract—

Using the “quantum theory of atoms in molecules” (QTAIM), the integral electronic characteristics (charges and volumes) of the NH2, C(O)H, SH, C6H5, OH, C6H4OH, CH2COOH, COOH, CH2C(O)NH2, C2H5S, СН2, CH(CH3)–OH, and C(O)NH2 functional groups of ten molecules of α-amino acids and the same number of α-amino aldehydes have been determined. It has been shown that the structural transformation (replacement of COOH by C(O)H) reduces the charge of the substituent and the amino group and increases the volume of the NH2 atomic pool. A qualitative scale of the electronegativities of the functional groups (χ(R)) of the studied compounds has been compiled and a scaling algorithm χ(R) has been described.

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  1. Tver State University, 170100, Tver, Russia

    N. P. Rusakova & Yu. D. Orlov

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  1. N. P. Rusakova
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Correspondence to N. P. Rusakova.

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Translated by S. Avodkova

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Rusakova, N.P., Orlov, Y.D. Charges and Volumes of Functional Groups of Amino Acids and Amino Aldehydes. rev. and adv. in chem. 13, 38–45 (2023). https://doi.org/10.1134/S2634827623700149

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  • DOI: https://doi.org/10.1134/S2634827623700149

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