Helices of Boron−Nitrogen Hexagons and Decagons. A Theoretical Study
Ab initio self-consistent field molecular orbital and density functional theory calculations have been performed on a series of helical boron−nitrogen structures comprised of fused hexagons and larger polygons. The presence of an even number N of rings in the boron−nitrogen [N]helicenes leads to the...
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Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 112; no. 29; pp. 6783 - 6787 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
24.07.2008
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Subjects | |
Online Access | Get full text |
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Summary: | Ab initio self-consistent field molecular orbital and density functional theory calculations have been performed on a series of helical boron−nitrogen structures comprised of fused hexagons and larger polygons. The presence of an even number N of rings in the boron−nitrogen [N]helicenes leads to the possibility of angular isomers. The electronic structure and stability of three isomeric nonhydrogenated boron−nitrogen helices were investigated at the HF/6-31G(d) and the B3LYP/6-31G(d) levels of theory. According to this study some of the initially assumed regular helical structures are unstable; two types of the isomeric structures convert to characteristically different equilibrium geometries. Electron density contours were calculated in order to interpret the existing bonding patterns. |
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Bibliography: | ark:/67375/TPS-WZXCW2RP-S istex:A3B06A8405DE5CCE51A6E6A8C5E6CFD14053EF40 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/jp802722p |