Singlet-Triplet Splitting of Divalent Five-Membered Fused Rings C12H8M (M = C, Si, Ge, Sn, and Pb): Application in Nanocomplex Synthesis

被引：3

作者：

Vessally, E. ^{[1
]}

机构：

[1] Islamic Azad Univ, Miyaneh Branch, Tehran, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 85卷 / 02期

关键词：

carbene; singlet-triplet energy gap; fused divalent five-membered; C4H4M;

D O I：

10.1134/S0036024411020361

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Energy differences, Delta Xs-t (X = E, H, and G) (Delta Xs-t = X(singlet) - X(triplet)) between singlet (s) and triplet (t) states of C12H8M were calculated at B3LYP/6-311+G*. The DFT calculations indicated that the Delta G(s-t) between singlet (s) and triplet (t) states of C12H8M were increased from M = C to M = Pb. The.Gs-t of C12H8M was compared with its analogue C4H4M through replacement of heavy atoms from M = C to M = Pb. Configurations of the electrons in orbitals (sigma(2) or pi(2)) for the singlet state of C12H8M were discussed.

引用

页码：245 / 247

页数：3

共 25 条

[1] Singlet-triplet splitting of divalent five-membered fused rings C12H8M (M = C, Si, Ge, Sn, and Pb): Application in nanocomplex synthesis
E. Vessally
Russian Journal of Physical Chemistry A, 2011, 85 : 245 - 247
[2] SINGLET-TRIPLET ENERGY GAPS OF DIVALENT FIVE-MEMBERED FUSED RINGS C8H6M (M = C, SI, GE, SN, PB)
Vessally, E.
Motallebzadeh, M.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2011, 186 (03) : 582 - 588
[3] Singlet-triplet splitting and stability of divalent five-membered ring C4H4M, C4H6M, and C4H8M (M = C, Si, Ge, Sn, and Pb)
Vessally, E.
HETEROATOM CHEMISTRY, 2008, 19 (03) : 245 - 251
[4] β-POSITION ELECTRONIC EFFECTS ON THE SINGLET-TRIPLET GAPS OF DIVALENT FIVE-MEMBERED RINGS XC4H3M (M=C, Si, AND Ge)
Vessally, E.
Nikoorazm, M.
Esmaili, F.
Afshar, H. Goudarzi
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2011, 186 (09) : 2006 - 2020
[5] Conformational studies on divalent five-membered ring C4H4M (M = C, Si, Ge, Sn and Pb)
Vessally, E.
Azimi, A.
Nikoorazm, M.
Afshar, H. Goudarzi
ASIAN JOURNAL OF CHEMISTRY, 2008, 20 (08) : 5883 - 5888
[6] Singlet-triplet energy gaps in divalent C2H2M and C2H6M (M = C, Si, Ge, Sn and Pb)
Vessally, Esmail
Nikoorazm, Mohsen
Afashar, Hamid Goudarzi
Mohsenpour, Thahereh
ASIAN JOURNAL OF CHEMISTRY, 2008, 20 (02) : 1121 - 1129
[7] THE SINGLET-TRIPLET ENERGY GAP IN DIVALENT THREE, FIVE AND SEVEN-MEMBERED CYCLIC C2H2M, C4H4M AND C6H6M (M = C, Si, Ge, Sn AND Pb)
Vessally, E.
BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, 2009, 23 (02) : 223 - 229
[8] Divalent propargylenic C2H2M group 14 elements:: Structures and singlet-triplet energy splittings (M = C, Si, Ge, Sn and Pb)
Kassaee, MZ
Musavi, SM
Ghambarian, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 731 (1-3): : 225 - 231
[9] Substitution effects at α-position of divalent five-membered ring XC4H3M (M = C, Si and Ge)
Vessally, E.
Nikoorazm, M.
Esmaili, F.
Fereyduni, E.
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2011, 696 (04) : 932 - 939
[10] Steric effects on the singlet-triplet energy gaps of five-membered ring R2C4H2M
E. Vessally
M. Nikoorazm
A. Esmaili
H. Ghoudarzi Afshar
Russian Journal of Physical Chemistry A, 2011, 85 : 631 - 635

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