On the belt and Moebius isomers of the coronene molecule

被引：26

作者：

Dobrowolski, JC

机构：

[1] Drug Inst, PL-00725 Warsaw, Poland

[2] Ind Chem Res Inst, PL-01793 Warsaw, Poland

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2002年 / 42卷 / 03期

关键词：

D O I：

10.1021/ci0100853

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and stability of ca. 100 nonplanar constitutional isomers of the coronene molecule of general formula C24H12 have been estimated by semiempirical and by ab initio calculations. The isomers studied are unbranched cyclic catacondensed structures and fall into two classes. viz.. the belt (B) and the Moebius (M) type. The calculations have shown some of the M-isomers to be more stable than the corresponding B-isomers and thus to form a platform for the future synthesis of or search for such isomers in Nature.

引用

收藏

页码：490 / 499

页数：10

相关论文

共 28 条

[1] INTERMEDIATES FOR THE SYNTHESIS OF LINEAR-CHAINS OF 1,2/4,5-FUSED CYCLOHEXA-1,4-DIENE RINGS AND BELTENES BY REPEATED DIELS-ALDER REACTIONS [J].

ALDER, RW ;

ALLEN, PR ;

EDWARDS, LS ;

FRAY, GI ;

FULLER, KE ;

GORE, PM ;

HEXT, NM ;

PERRY, MH ;

THOMAS, AR ;

TURNER, KS .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1, 1994, (21) :3071-3077

[2] FORCE-FIELD CALCULATIONS ON MOLECULAR BELTS BUILT FROM CYCLOHEXA-1,4-DIENE RINGS [J].

ALDER, RW ;

SESSIONS, RB .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1985, (11) :1849-1854

[3] TOWARDS THE MAKING OF [12]COLLARENE [J].

ASHTON, PR ;

ISAACS, NS ;

KOHNKE, FH ;

SLAWIN, AMZ ;

SPENCER, CM ;

STODDART, JF ;

WILLIAMS, DJ .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1988, 27 (07) :966-969

[4] ABINITIO CALCULATIONS OF THE OXYGEN ATOM NMR SHIELDING IN THE CARBONYL GROUP [J].

BARSZCZEWICZ, A ;

JASZUNSKI, M ;

JACKOWSKI, K .

CHEMICAL PHYSICS LETTERS, 1993, 203 (04) :404-408

[5] Theoretical and experimental 1H, 13C, 15N, and 17O NMR chemical shifts for 5-halogenouracils [J].

Bednarek, E ;

Dobrowolski, JC ;

Dobrosz-Teperek, K ;

Kozerski, L ;

Lewandowski, W ;

Mazurek, AP .

JOURNAL OF MOLECULAR STRUCTURE, 2000, 554 (2-3) :233-243

[6] CURTISITE, IDRIALITE AND PENDLETONITE, POLYCYCLIC AROMATIC HYDROCARBON MINERALS - THEIR COMPOSITION AND ORIGIN [J].

BLUMER, M .

CHEMICAL GEOLOGY, 1975, 16 (04) :245-256

[7]

FRANCK HG, 1987, IND AROMATENCHEMIE R

[8]

Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01

[9] THE SIMPLEST CYCLIC POLYACENE - A SEMIEMPIRICAL (MNDO) STUDY OF CYCLO-ANTHRACENE [J].

HAASE, MA ;

ZOELLNER, RW .

JOURNAL OF ORGANIC CHEMISTRY, 1992, 57 (03) :1031-1033

[10] LOCALIZED ORBITAL LOCAL ORIGIN METHOD FOR CALCULATION AND ANALYSIS OF NMR SHIELDINGS - APPLICATIONS TO C-13 SHIELDING TENSORS [J].

HANSEN, AE ;

BOUMAN, TD .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (11) :5035-5047