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Abstract <p>The IR absorption spectrum of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) is studied. Quantum chemical calculations of the CAFO molecule and a number of its clusters are performed at the B3LYP/cc-pVTZ level of theory. The spectra are interpreted using joint analysis of experimental spectra and calculation results while taking into account intermolecular interactions and the formation of CAFO associates involving intermolecular H-bonds.</p>

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Vibrational Spectrum and Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in Solution: Experiment and Computations

  • 期刊论文

  • 发表日期：

    2026年3月1日

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  • G. M. Kuramshina,
  • A. A. Larin,
  • L. L. Fershtat,
  • A. V. Stepanova,
  • N. V. Lobanov,
  • I. F. Shishkov

摘要

Abstract

The IR absorption spectrum of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) is studied. Quantum chemical calculations of the CAFO molecule and a number of its clusters are performed at the B3LYP/cc-pVTZ level of theory. The spectra are interpreted using joint analysis of experimental spectra and calculation results while taking into account intermolecular interactions and the formation of CAFO associates involving intermolecular H-bonds.