Results 241 to 250 of about 10,317 (278)
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Configurations and characteristics of boron and B36 clusters
Journal of Molecular Modeling, 2017Characteristics of the ring and linear structures of the boron cluster B36 and its doped clusters were investigated with DFT/B3LYP/6-31G. The results illustrate that the ring B3 structure is the most stable configuration compared with other rings. Odd and even linear structures have different bonding; there is one different bond in the center of even ...
Shuhong, Xu +4 more
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The σ delocalization in planar boron clusters
Dalton Transactions, 2009The sigma delocalization plays an important role in the stability of small boron clusters; therefore, it is important to establish under which circumstances this delocalization contributes to the aromaticity of these molecules. In this work, using electron localization function (ELF) calculations, we show that sigma and pi electrons follow different ...
Luis, Rincon +5 more
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Elongation of Planar Boron Clusters by Hydrogenation: Boron Analogues of Polyenes
Journal of the American Chemical Society, 2012Dihydrogenated boron clusters, H(2)B(n)(-) (n = 7-12), were produced and characterized using photoelectron spectroscopy and computational chemistry to have ladderlike structures terminated by a hydrogen atom on each end. The two rows of boron atoms in the dihydrides are bonded by delocalized three-, four-, or five-center σ and π bonds.
Wei-Li, Li +3 more
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Boron‐Cluster Embedded Necklace‐Shaped Nanohoops
Angewandte Chemie International Edition, 2022AbstractThe combination of carbon‐based nanohoops with other functional organic molecular structures should lead to the design of new molecular configurations with interesting properties. Here, necklace‐like nanohoops embedded with carborane were synthesized for the first time.
Miao Zhu +7 more
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Photoinitiation with boron clusters
Science, 2016Polymer Chemistry Nonmetallic photoinitiators of polymerization are gaining interest for biomedical and electronics applications in which metal compounds are toxic or their presence reduces performance. Messina et al. report on boron clusters [B12(OR)12, where R is a phenyl or pentafluorophenyl group] that act as photoinitiators with blue light for the
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Atomistic Study of Boron Clustering in Silicon
Solid State Phenomena, 2001We present the results of our theoretical investigation on the energetics of boron-interstitial clusters in silicon. In particular, we discuss the results obtained within a Density Functional derived Tight Binding (DFTB) scheme and further analyzed by Density Functional Theory calculations performed in the Local Density Approximation (DFT-LDA). We show
ALIPPI P. +2 more
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Symmetrical clusters of carbon and boron
Chemical Physics Letters, 1993Abstract Some symmetrical clusters of carbon and boron are discussed by introducing the new concept of conjugate polyhedra; we obtain the results that if a polyhedron of carbon (boron) is given, its conjugate polyhedron of boron (carbon) can be obtained by interchange of n and f with l being kept constant, and that conjugate polyhedra have the ...
Au-chin Tang +3 more
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Boron Clusters in Liquid Crystals
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 1995Abstract 3-Dimensional aromatic moiety was used for the first time in the synthesis of liquid crystals. Several of the prepared compounds, based on σ- aromatic boron clusters 1 and 2, show only nematic mesophases with relatively high Ti, good electrochemical but limited thermal stability.
Piotr Kaszynski +4 more
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Thermochemistry and Electronic Structure of Small Boron and Boron Oxide Clusters and Their Anions
The Journal of Physical Chemistry A, 2009Thermochemical properties of a set of small boron (B(n)) and boron oxide (B(n)O(m)) clusters, with n = 1-4 and m = 0-3, their anions, and the B(4)(2-) dianion, were calculated by using coupled-cluster theory CCSD(T) calculations with the aug-cc-pVnZ (n = D, T, Q, 5) basis sets extrapolated to the complete basis set limit with additional corrections ...
Minh Tho, Nguyen +4 more
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Probing the structures and bonding of size-selected boron and doped-boron clusters
Chemical Society Reviews, 2019Photoelectron spectroscopy in conjunction with theoretical calculations has been used to investigate size-selected boron clusters, uncovering interesting structures and bonding.
Tian Jian +5 more
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