2018
DOI: 10.1021/acs.jpca.7b11758
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Super Strong Be–Be Bonds: Theoretical Insight into the Electronic Structure of Be–Be Complexes with Radical Ligands

Abstract: The electronic structure of complexes formed by the interaction of Be with radical ligands (L:Be-Be:L) has been studied by means of the high-level theoretical protocol CCSD(T)/cc-pVTZ. At this level of theory, no matter the nature of the ligand, the Be-Be bond becomes up to 300 times stronger compared to isolated Be, indicating that these kinds of complexes are thermodynamically stable and, thus, that they could be experimentally detected. Moreover, among all of the ligands considered, the strength of the Be-B… Show more

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Cited by 24 publications
(41 citation statements)
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“…For example, the BDE value in Be 2 F 2 was reported as 76.9 kcal mol −1 . Even the same BDE value in Be 2 (CN) 2 was turned out to be slightly larger than that of the former . Computations indicate that the central unit in these molecules is essentially a dication Be 2 2+ .…”
Section: Methodsmentioning
confidence: 99%
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“…For example, the BDE value in Be 2 F 2 was reported as 76.9 kcal mol −1 . Even the same BDE value in Be 2 (CN) 2 was turned out to be slightly larger than that of the former . Computations indicate that the central unit in these molecules is essentially a dication Be 2 2+ .…”
Section: Methodsmentioning
confidence: 99%
“…Even the same BDE value in Be 2 (CN) 2 was turned out to be slightly larger than that of the former . Computations indicate that the central unit in these molecules is essentially a dication Be 2 2+ . Be 2 H 2 molecules was also identified at low‐temperature matrix and subsequent theoretical analysis showed the presence of Be−Be and Be−H single bond.…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…Theory provides a safer alternative toward the comprehension of its bonding patterns . It has been found that despite the closed‐shell nature of its ground state (1s 2 2s 2 ), beryllium forms all kinds of chemical bonds: beryllium complexes are stabilized by dative, covalent, or ionic binding schemes …”
Section: Introductionmentioning
confidence: 99%
“…[4] It has been found that despite the closed-shell nature of its ground state (1s 2 2s 2 ), beryllium forms all kinds of chemical bonds: beryllium complexes are stabilized by dative, covalent, or ionic binding schemes. [5][6][7][8] Our recent theoretical work on Be(O 2 ) 1-2 and Be(CO) [1][2] showed that beryllium oxides are highly ionic systems bearing a Be 2+ character, while carbonyls form Be CO dative bonds and receive electronic density via π back-bonding. [5] These bidirectional dative bonding is facilitated by the 1,3 P (1s 2 2s 1 2p 1 ) and 1 D, 3 P (1s 2 2p 2 ) excited states of beryllium lying between 20 000 and 60 000 cm −1 above its ground 1 S (1s 2 2s 2 ) state.…”
Section: Introductionmentioning
confidence: 99%