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Title: Rational Design of Stable Dianions by Functionalizing Polycyclic Aromatic Hydrocarbons

Journal Article · · ChemPhysChem
 [1];  [2];  [2]
  1. Southwest Univ., Chongqing (China); Virginia Commonwealth Univ., Richmond, VA (United States)
  2. Virginia Commonwealth Univ., Richmond, VA (United States)
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Using density functional theory, we have carried out a systematic study of the stability and electronic properties of neutral and multiply charged molecules BnC10-nX8 (n=0, 1, 2; X=H, F, CN). Our main objective is to explore if the replacements of core C atoms and/or H atoms in naphthalene (C10H8) can enhance the stability of their dianions. Indeed, we find that the dianions of BnC10-n(CN)8 are more stable than their monoanions with energies of 0.61 eV, 0.57 eV, and 1.97 eV for n=0, 1, 2, respectively. Furthermore, polycyclic aromatic hydrocarbons become stable as dianions only when H atoms are substituted by more electronegative species. Hence, a rational design approach by tailoring composition and ligands can lead to a new class of organic molecules that are capable of carrying multiple charges.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC) Center (NERSC).
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Grant/Contract Number:
FG02-96ER45579; AC02-05CH11231
OSTI ID:
1461656
Journal Information:
ChemPhysChem, Vol. 18, Issue 14; ISSN 1439-4235
Publisher:
ChemPubSoc EuropeCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

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Figures / Tables (5)

Figure 1(p. 6)figure Figure 1
Table 1(p. 7)table Table 1
Figure 2(p. 10)figure Figure 2
Table 2(p. 11)table Table 2
Figure 3(p. 12)figure Figure 3

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
25 ENERGY STORAGE
density functional calculations
dianions
lithium-ion batteries
multiply charged clusters
polycyclic aromatic hydrocarbons