From OBeHe to H3BOBeHe: Enhancing the stability of a neutral helium compound

Borocci, Stefano; Bronzolino, Nicoletta; Grandinetti, Felice

doi:10.1016/j.cplett.2005.02.096

Cited by 45 publications

(29 citation statements)

References 22 publications

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“…These results are quite similar to those obtained previously for other beryllium-helium complexes such as OBeHe, [39][40][41] SBeHe, [42] and H 3 BOBeHe. [37] The salient features of the H n SiA C H T U N G T R E N N U N G (NBeHe) 4Àn complexes 5-8, displayed in Figure 3 and Table 4, closely resemble those of their carbon analogues 1-4.…”

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confidence: 71%

“…Keywords: ab initio calculations · atoms-in-molecules (AIM) theory · helium · neutral complexes · stability Over the years, these calculations have disclosed metastable species such as HHeF, [31][32][33][34][35][36] H 3 BOBeHe, [37] and C 6 F 5 HeF, [38] as well as thermodynamically stable species such as OBeHe [39][40][41] and SBeHe. [42] More recently, we have found a series of beryllium-helium complexes of general formula RNBeHe.…”

Section: And Hp-mentioning

confidence: 99%

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Neutral Helium Compounds: Theoretical Evidence for a Large Class of Polynuclear Complexes

Borocci¹,

Bronzolino²,

Grandinetti³

2006

Chemistry A European J

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Ab initio calculations at the MP2 and CCSD(T) levels of theory disclose the conceivable existence of neutral complexes containing up to four helium atoms. These species are formally obtained by replacing the hydrogen atoms of parent molecules such as CH(4), SiH(4), NH(3), PH(3), H(2)O, H(2)S, C(2)H(2), C(2)H(4), and C(6)H(6) with -NBeHe moieties, which behave as monovalent functional groups containing helium. The geometries and vibrational frequencies of these M(NBeHe)(n) (n>1; M=central moiety) polyhelium complexes have been investigated at the MP2(full)/6-31G(d) level of theory, and their stability with respect to the loss of helium atom(s) has been evaluated by means of single-point calculations at the CCSD(T)/6-311G(d,p) level of theory. Molecules such as H(n)C(NBeHe)(4-n) and H(n)Si(NBeHe)(4-n) (n=0-3), C(2)(NBeHe)(2), and ortho-, meta-, and para-C(6)H(4)(NBeHe)(2) were invariably characterized as energy minima, and were found to be stable with respect to the loss of helium atom(s) by approximately 4-5 kcal mol(-1). On the other hand, species such as C(2)(NBeHe)(4) and C(6)(NBeHe)(6) were characterized as high-order saddle points on the potential-energy surface, and were unstable with respect to helium atom(s) loss owing to the bending motion of the -NBeHe groups. The molecules containing N, P, O, or S as the central atom also showed a variable topology and include second-order saddle points such as S(NBeHe)(2), third-order saddle points such as HN(NBeHe)(2), but also minimum-energy structures such as O(NBeHe)(2) and HP(NBeHe)(2), which are also stable by approximately 5 kcal mol(-1) with respect to the helium atom(s) loss. These results suggest the conceivable existence of an, in principle, very large class of M(NBeHe)(n) (n>1) polyhelium complexes, whose stability may be substantially affected by the nature and the size of the central moiety M. Atoms-in-Molecules (AIM) calculations on selected species invariably suggest that, in our investigated M(NBeHe)(n) (n>1) compounds, the beryllium-helium interaction is essentially electrostatic.

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confidence: 71%

Section: And Hp-mentioning

confidence: 99%

Neutral Helium Compounds: Theoretical Evidence for a Large Class of Polynuclear Complexes

Borocci¹,

Bronzolino²,

Grandinetti³

2006

Chemistry A European J

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“…(i) ability of the lightest Ng's (He, Ne) for kinetically stable bonding has been estimated, and the results are encouraging; aside from the predicted OBHe + , SBHe + and Al 3+ … He cations, 96,54b a range of neutral species like HHeF, 97 SBeHe, 54b XN = BeNg where X = F, OH, Ng = He … Ar, 98 and (H 3 B)OBeHe 99 have been hypothesized; none of these species, except for He-solvated Al 3+ , has been observed so far in experiment;…”

Section: Going In New Directions: Prediction Of Novel Speciesmentioning

confidence: 98%

Atypical Compounds of Gases, which Have Been Called “Noble”

Grochala

2007

ChemInform

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“…Since their important finding, many stable and metastable chemical compounds containing helium have been proposed from the theoretical side so far. For example, Grandinetti and his coworkers have studied the stabilities of HeBeS and HeBeNH molecules using ab initio molecular orbital and density-functional methods [4][5][6][7]. Notice that NH and O are isoelectronic and then have a similar valence electronic structure.…”

Section: Introductionmentioning

confidence: 97%