B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

Zoltan Varga, Donald G. Truhlar

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has a triplet ground state and is therefore paramagnetic; the structure is an analogue of (CO)4 in which the carbon ring is replaced by a (BN)2 ring. Similar to (CO)4, the triplet ground-state structure of B2N2O4 is also thermodynamically unstable. Besides analysis of the molecular orbitals, we found that the partial atomic charges are good indicators for predicting magnetic ground states. (Figure Presented).

Original languageEnglish
Pages (from-to)8552-8559
Number of pages8
JournalInorganic Chemistry
Volume54
Issue number17
DOIs
Publication statusPublished - Sep 8 2015

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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