ENERGY-SPECTRA OF INFINITE PHENYLENES

被引：17

作者：

BAUMGARTEN, M

DIETZ, F

MULLEN, K

KARABUNARLIEV, S

TYUTYULKOV, N

机构：

[1] UNIV LEIPZIG,FAK CHEM & MINERAL,D-04103 LEIPZIG,GERMANY

[2] UNIV SOFIA,FAC CHEM,BU-1126 SOFIA,BULGARIA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)87019-5

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：

The energy spectra of two topomers of infinite phenylenes: T (linear) and S (bent) are investigated theoretically. The band gap of topomer T (DELTAE(T)=2.12 eV) is due predominantly to electron correlation (DELTA(corr)=2.11 eV). This differs from the band gap of topomer S (DELTAE(S)=2.53 eV) which is determined by the topology (DELTA(top)=1.43 eV), geometry (DELTA(geom)=0.24 eV) and electron correlation (DELTA(corr)=1.91 eV). The topological features of both polymers are discussed.

引用

收藏

页码：71 / 74

页数：4

相关论文

共 15 条

[1]

Abramowitz M, 1970, HDB MATH FUNCTIONS, P18

[2] BAND-STRUCTURE OF QUASI-ONE-DIMENSIONAL POLYCONDENSED AROMATIC-HYDROCARBONS .1. POLY(PERIACENE)S [J].

BAUMGARTEN, M ;

KARABUNARLIEV, S ;

KOCH, KH ;

MULLEN, K ;

TYUTYULKOV, N .

SYNTHETIC METALS, 1992, 47 (01) :21-36

[3] A NEW APPROACH TO THE CONSTRUCTION OF BIPHENYLENES BY THE COBALT-CATALYZED COCYCLIZATION OF ORTHO-DIETHYNYLBENZENES WITH ALKYNES - APPLICATION TO AN ITERATIVE APPROACH TO [3]PHENYLENE, THE 1ST MEMBER OF A NOVEL CLASS OF BENZOCYCLOBUTADIENOID HYDROCARBONS [J].

BERRIS, BC ;

HOVAKEEMIAN, GH ;

LAI, YH ;

MESTDAGH, H ;

VOLLHARDT, KPC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (20) :5670-5687

[4]

Gutman I., 1986, MATH CONCEPTS ORGANI, DOI DOI 10.1007/978-3-642-70982-1

[5] EFFECTS OF TOPOLOGY ON THE ELECTRONIC-PROPERTIES OF FUSED-RING POLYMERS [J].

LIEGENER, CM ;

BAKHSHI, AK ;

LADIK, J .

CHEMICAL PHYSICS LETTERS, 1992, 199 (1-2) :62-64

[6] *QUELQUES ASPECTS DE LA THEORIE DES ORBITALES MOLECULAIRES (SUITE ET FIN) [J].

MULLIKEN, RS .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1949, 46 (11-1) :675-713

[7] *QUELQUES ASPECTS DE LA THEORIE DES ORBITALES MOLECULAIRES [J].

MULLIKEN, RS .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1949, 46 (9-10) :497-542

[8] TOPOLOGICAL EFFECTS ON MO ENERGIES [J].

POLANSKY, OE ;

ZANDER, M .

JOURNAL OF MOLECULAR STRUCTURE, 1982, 84 (3-4) :361-385

[9] TOTAL SYNTHESIS OF ANGULAR [4]PHENYLENE AND [5]PHENYLENE [J].

SCHMIDTRADDE, RH ;

VOLLHARDT, KPC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (24) :9713-9715

[10]

STEWART JJ, QCPE455