+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Electronic structures and electronic spectra of all-boron fullerene B40



Electronic structures and electronic spectra of all-boron fullerene B40



Chemical Communications 51(15): 3185-3188



This study is motivated by the recent discovery of the first all-boron fullerene analogue, a B40 cluster with D(2d) point-group symmetry, dubbed borospherene (Nat. Chem., 2014, 6, 727). Insight into the electronic structures and spectral properties of B40 is timely and important to understand the borospherene and the transition from open-ended plate or ribbon-like structures to a hollow-cage structure at B40. Optimized geometries of borospherene B40 for both the ground state and the first excited state allow us to compute spectral properties including UV-vis absorption, infrared (IR) and Raman spectra. Highly resolved absorption and emission spectra are obtained, for the first time, for the fullerene at the time-dependent density-functional theory (TD-DFT) level within the Franck-Condon approximation and including the Herzberg-Teller effect. Assigned vibrational modes in absorption and emission spectra are readily compared with future spectroscopy measurements to distinguish the hollow-cage structure of D(2d)-B40 from other quasi-planar boron structures.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 057749977

Download citation: RISBibTeXText

PMID: 25604937

DOI: 10.1039/c4cc09151e


Related references

Electronic and geometrical structures of cyclopropanes, part 2 photoelectron spectra and electronic structures of halogenocyclopropanes. Linear correlation of ionization energies with CC bond lengths. Journal of Molecular Structure 661-662: 247-258, 2003

Electronic Spectra and Electronic Structures of Prototropic Species Derived from the 9-Anthrol-Anthrone System. Spectroscopy Letters 6(2): 77-85, 1973

Electronic spectra and electronic structures of some antimicrobials derived from proflavine. Journal of Pharmaceutical Sciences 64(6): 982-986, 1975

Electronic structure and conformational properties of the amide linkage: Part 6. Photoelectron spectra, electronic structures, and conformations of N-vinyllactams. Journal of Molecular Structure 192(1-2): 141-151, 1989

Electronic structures and electronic spectra of the linkage isomers NSO and SNO. Journal of Molecular Structure 162(3-4): 351-357, 1987

Electronic structures of organometallic complexes of f elements. Part 54. Electronic Raman and f-f transitions in the low temperature vibrational spectra of Cp3Ce(NCCH3)2. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 59(11): 2527-2539, 2003

Electronic spectra and electronic structures of aminoanthracenes. Journal of Pharmaceutical Sciences 62(11): 1823-1826, 1973

Electronic transport properties of the first all-boron fullerene B40 and its metallofullerene Sr@B40. Physical Chemistry Chemical Physics 18(17): 12024-8, 2016

Electronic spectra and electron structure of fullerene complex (2-C60)Fe(CO)4. Russian Chemical Bulletin 45(6): 1383-1388, 1996

Conformations and electronic structures of axially coordinated fullerene-porphyrin-fullerene triad (C60CHCOO)2-Sn(IV) porphyrin. Journal of Physical Chemistry. B 110(11): 5337-5342, 2006

Structures and electronic properties of C(56)Cl(8) and C(56)Cl(10) fullerene compounds. Chemphyschem 8(16): 2386-2390, 2007

Electronic structures and spectral characteristics of the six C32 fullerene isomers. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 212: 180-187, 2019

Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation. Journal of Molecular Modeling 25(1): 21-21, 2019

Photoelectron spectroscopy and electronic structures of fullerene oxides: C60Ox- (x = 1-3). Journal of Physical Chemistry. a 109(49): 11089-11092, 2005

Photoemission study of electronic structures of fullerene and metallofullerene peapods. Physica Status Solidi 245(10): 2025-2028, 2008