Chemistry Reference
In-Depth Information
5.
a) K. Nakada, M. Fujita, G. Dresselhaus, M. S. Dresselhaus,
PHYS. REV. B
54
, 17954
(1996). b) K. Wakabayashi, M. Sigrist, M. Fujita,
J. PHYS. SOC. JPN.
67
, 2089
(1998). c) A. Yamashiro, Y. Shiomi, K. Harigaya, K. Wakabayashi,
PHYS. REV. B
68
,
193410-1 (2003). d) T. Enoki, Y. Kobayashi,
J. MATER. CHEM.
15
, 3999 (2005).
e) H. Lee, Y.-W. Son, N. Park, S. Han, J. Yu,
PHYS. REV. B
72
, 174431-1 (2005).
f) Y.-W. Son, M. L. Cohen, S. G. Louie,
NATURE
444
, 347 (2006). g) V. Barone,
O. Hod, G. E. Scuseria,
NANO LETT.
6
, 2748 (2006). h) Y.-W. Son, M. L. Cohen,
S. G. Louie,
PHYS. REV. LETT.
97
, 216803-1 (2006). i) D. Jiang, B. G. Sumpter,
S. Dai,
J. CHEM. PHYS.
27
, 124703-1 (2007). j) S. D. Dalosto, Z. H. Levine,
J. PHYS.
CHEM. C
112
, 8196 (2008). k) W. L. Wang, S. Meng, E. Kaxiras,
NANO LETT.
8
, 241
(2008). l) O. Hod, V. Barone, G. E. Scuseria,
PHYS. REV. B
77
, 035411-1 (2008).
6.
a) E. Clar,
THE AROMATIC SEXTET
(Wiley & Sons, London, 1972). b) Y. Ruiz-Morales,
J. PHYS. CHEM. A
108
, 10873 (2004). c) The Clar's aromatic sextet is defined as a
cyclic array of six Π-electrons localized in a single benzene ring. In polycyclic
aromatic systems, two sextets should not be adjacent but be separated by formal
C-C single bonds.
7.
a) E. Clar,
POLYCYCLIC HYDROCARBON (VOL. 1)
(Academic Press, New York, 1964),
p. 288-307. b) A. R. Reddy, M. Bendikov,
CHEM. COMMUN.
, 1179 (2006).
8.
Resonance effect results in delocalization of unpaired electron on the
MESO
-position
to neighbor rings. However, contribution of the formula
B-D
to the ground state of
3-3
would be smaller than the formula
A
, since the delocalization of unpaired
electron from the
MESO
-position accompanies destruction of one sextet.
9.
a) K. Yamaguchi, in
SELF-CONSISTENT FIELD: THEORY AND APPLICATIONS
, Eds. R. Carbo,
M. Klobukowski (Elsevier, Amsterdam, 1990), p. 727. b) S. Yamanaka, M. Okumura,
M. Nakano, K. Yamaguchi,
J. MOL. STRUCT. (THEOCHEM)
310
, 205 (1994).
10.
The theoretical study on effective exchange interaction in phenalenyl radical dimer
revealed that the symmetry broken UBHandHLYP calculation best reproduced the
experimental value of the magnetic interaction, among unrestricted HF (UHF),
pure DFT (UBLYP), hybrid DFT (UBHandHLYP and UB3LYP), and post
HF (CASSCF) calculations. See, Y. Takano, T. Taniguchi, H. Isobe, T. Kubo,
Y. Morita, K. Yamamoto, K. Nakasuji, T. Takui, K. Yamaguchi,
J. AM. CHEM. SOC.
124
, 11122 (2002).
