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.

中文翻译：

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氨基酸和氨基醛官能团的电荷和体积

摘要-

利用“分子中原子量子理论”（QTAIM），NH 2 、_C (O)H、SH、C ₆ H ₅、OH、C ₆ H ₄ OH、CH的积分电子特性（电荷和体积） ₂ COOH、COOH、CH ₂ C(O)NH ₂、C ₂ H ₅ S、СН ₂、CH(CH ₃ )–OH 和 C(O)NH ₂已经确定了十个α-氨基酸分子和相同数量的α-氨基醛的官能团。_{已经表明，结构转变(用C(O)H取代COOH)减少了取代基和氨基的电荷并增加了NH 2}原子库的体积。已编制了所研究化合物的官能团电负性 (χ(R)) 的定性标度，并描述了缩放算法 χ(R)。