B2N2O4

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

Z. 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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Ground state
Molecules
ground state
predictions
molecules
rings
Molecular orbitals
Electronic structure
molecular orbitals
Carbon
analogs
electronic structure
carbon

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

B2N2O4 : Prediction of a Magnetic Ground State for a Light Main-Group Molecule. / Varga, Z.; Truhlar, Donald G.

In: Inorganic Chemistry, Vol. 54, No. 17, 08.09.2015, p. 8552-8559.

Research output: Contribution to journalArticle

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