Scholarlink

Abstract <p>The atomic charge (re)distribution in isolated molecules of 3,4-dihydro-1<i>H</i>-benzo[<i>c</i>][1,2]thiazine 2,2-dioxide derivatives, arising from covalent bonding and nonclassical hydrogen bonding of the [C(<i>sp</i><sup>3</sup>)–] H⋯N type, is analyzed in terms of the superposition of the conservative vector fields of the electrostatic force <b>F</b><sub>es</sub>(<b>r</b>), the total static force <b>F</b><sub>em</sub>(<b>r</b>), and the electron density gradient ∇ρ(<b>r</b>). For the molecules studied, the distribution of the exchange charge density <i>q</i><sub><i>x</i></sub>(<b>r</b>)&#xa0;=&#xa0;∇·<b>F</b><sub><i>x</i></sub>(<b>r</b>)/(4π), evaluated within the local density approximation, enables the characterization of the electron pair on the pyramidal nitrogen atom in the sulfonamide group and clarifies its role in the intramolecular H⋯N interatomic interaction.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Atomic Charge Distribution and Chemical Bonding in Isolated Molecules of 3,4-Dihydro-1H-Benzo[c][1,2]Thiazine 2,2-Dioxide Derivatives

  • 期刊论文

  • 发表日期：

    2026年4月1日

查看全文
  • S. V. Kartashov,
  • A. P. Fedonin,
  • R. R. Fayzullin

摘要

Abstract

The atomic charge (re)distribution in isolated molecules of 3,4-dihydro-1H-benzo[c][1,2]thiazine 2,2-dioxide derivatives, arising from covalent bonding and nonclassical hydrogen bonding of the [C(sp3)–] H⋯N type, is analyzed in terms of the superposition of the conservative vector fields of the electrostatic force Fes(r), the total static force Fem(r), and the electron density gradient ∇ρ(r). For the molecules studied, the distribution of the exchange charge density qx(r) = ∇·Fx(r)/(4π), evaluated within the local density approximation, enables the characterization of the electron pair on the pyramidal nitrogen atom in the sulfonamide group and clarifies its role in the intramolecular H⋯N interatomic interaction.