The smallest borazine-fused cyclacenes: Novel N–H conformations in cyclo-BN-anthracene and cyclo-BN-tetracene from Hartree-Fock and density functional calculations

Johnson, Carey J.; Zoellner, Robert W.

doi:10.1016/j.theochem.2008.09.012

Cited by 5 publications

(1 citation statement)

References 77 publications

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“…Several NB-doping compounds have been synthesized, including mono NB-substituted analogues of benzene [ [29] , [30] , [31] ], NB indoles, boron nitride-fused cyclamens [ 2 ], cyclo-BN-tetracene, and cyclo-BN-anthracene [ 32 ]. Dissecting the essential characteristics of nitrogen boron heterocycles, for example, stability, conformation, aromaticity, and molecular orbital energies, has received special attention [ [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] ].…”

Section: Introductionmentioning

confidence: 99%

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

H. El-Demerdash,

F. Gad,

M. El-Mehasseb

et al. 2023

Heliyon

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Section: Introductionmentioning

confidence: 99%

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

H. El-Demerdash,

F. Gad,

M. El-Mehasseb

et al. 2023

Heliyon

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The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability

Zhong¹,

Xu²,

Sun³

et al. 2012

Chemistry A European J

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The unusual properties of species with excess electrons have attracted a lot of interest in recent years due to their wide applications in many promising fields. In this work, we find that the excess electron could be effectively bound by the B atoms of boron nitride nanotube (BNNT), which is inverted pyramidally distributed from B-rich edge to N-rich edge. Further, Li@B-BNNT and Li@N-BNNT are designed by doping the Li atom to the two edges of BNNT, respectively. Because of the interaction between the Li atom and BNNT, the 2s valence electron of Li becomes a loosely bound excess electron. Interestingly, the distribution of the excess electron in Li@N-BNNT is more diffuse and pyramidal from B-rich edge to N-rich edge, which is fascinating compared with Li@B-BNNT. Correspondingly, the transition energy of Li@N-BNNT is 0.99 eV, which is obviously smaller than 2.65 eV of Li@B-BNNT. As a result, the first hyperpolarizability (3.40×10(4) a.u.) of Li@N-BNNT is dramatically larger (25 times) than 1.35×10(3) a.u. of Li@B-BNNT. Significantly, we find that the pyramidal distribution of the excess electron is the key factor to determine the first hyperpolarizability, which reveals useful information for scientists to develop new electro-optic applications of BNNTs.

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Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures

Simon

Mezey

2012

Theor Chem Acc

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The smallest borazine-fused cyclacenes: Novel N–H conformations in cyclo-BN-anthracene and cyclo-BN-tetracene from Hartree-Fock and density functional calculations

Cited by 5 publications

References 77 publications

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability

Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures

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