Literature DB >> 26994021

Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.

Grzegorz Nowiak1, Piotr Skurski1,2, Iwona Anusiewicz3,4.   

Abstract

The existence of a series of neutral triatomic metal oxides MON and their corresponding cations MON (+) (M = Be, Mg, Ca; N = Li, Na, K) was postulated and verified theoretically using ab initio methods at the CCSD(T)/6-311+G(3df)//MP2/6-311+G(3df) level of theory. The calculations revealed that the vertical ionization potentials (IPs) of the MON radicals (calculated using the outer-valence Green's function technique (OVGF) with the 6-311+G(3df) basis set) were ca. 2-3 eV smaller than the IPs of the corresponding MO and NO systems or that of the isolated M atom. Population analysis of the neutral triatomic MON molecules and their corresponding MO counterparts indicated that the attachment of an alkali metal atom to any oxide MO (BeO, MgO, CaO) reverses its polarity, which manifests itself as the redirection of the dipole moment vector.

Entities:  

Keywords:  Mixed oxides; Strong reducers; Superalkalis

Year:  2016        PMID: 26994021     DOI: 10.1007/s00894-016-2955-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  9 in total

1.  Interpretation of the photoelectron spectra of superalkali species: Li3O and Li3O-.

Authors:  S Zein; J V Ortiz
Journal:  J Chem Phys       Date:  2011-10-28       Impact factor: 3.488

2.  Structural and electronic properties of boron-doped lithium clusters: ab initio and DFT studies.

Authors:  Ying Li; Di Wu; Zhi-Ru Li; Chia-Chung Sun
Journal:  J Comput Chem       Date:  2007-07-30       Impact factor: 3.376

3.  Compounds of superatom clusters: preferred structures and significant nonlinear optical properties of the BLi6-X (X = F, LiF2, BeF3, BF4) motifs.

Authors:  Ying Li; Di Wu; Zhi-Ru Li
Journal:  Inorg Chem       Date:  2008-10-03       Impact factor: 5.165

4.  Ionization energies of K2X (X=F, Cl, Br, I) clusters.

Authors:  S R Veličković; F M Veljković; A A Perić-Grujić; B B Radak; M V Veljković
Journal:  Rapid Commun Mass Spectrom       Date:  2011-08-30       Impact factor: 2.419

5.  Photoelectron spectroscopy of the molecular anions, Li3O- and Na3O-.

Authors:  Di Wang; Jacob D Graham; Allyson M Buytendyk; Kit H Bowen
Journal:  J Chem Phys       Date:  2011-10-28       Impact factor: 3.488

6.  Ionization energies of LinX (n = 2, 3; X = Cl, Br, I) molecules.

Authors:  Suzana Velicković; Vesna Djordjević; Jelena Cvetićanin; Jasmina Djustebek; Miomir Veljković; Olivera Nesković
Journal:  Rapid Commun Mass Spectrom       Date:  2006       Impact factor: 2.419

7.  Novel superalkali superhalogen compounds (Li3)+(SH)- (SH=LiF2, BeF3, and BF4) with aromaticity: new electrides and alkalides.

Authors:  Fang-Fang Wang; Zhi-Ru Li; Di Wu; Xiao-Ying Sun; Wei Chen; Ying Li; Chia-Chung Sun
Journal:  Chemphyschem       Date:  2006-05-12       Impact factor: 3.102

8.  Ionization energies of hypervalent Li2F, Li2Cl and Na2Cl molecules obtained by surface ionization electron impact neutralization mass spectrometry.

Authors:  Olivera M Nesković; Miomir V Veljković; Suzana R Velicković; Ljubica T Petkovska; Aleksandra A Perić-Grujić
Journal:  Rapid Commun Mass Spectrom       Date:  2003       Impact factor: 2.419

9.  Stability and bonding of new superalkali phosphide species.

Authors:  Elizabeth Cochran; Giel Muller; Giovanni Meloni
Journal:  Dalton Trans       Date:  2015-09-07       Impact factor: 4.390

  9 in total
  1 in total

1.  Tracing the acid-base catalytic properties of MON2O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations.

Authors:  Dawid Faron; Piotr Skurski; Iwona Anusiewicz
Journal:  J Mol Model       Date:  2021-06-26       Impact factor: 1.810

  1 in total

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