A theoretical study of B2Li6

Gantasala N. Srinivas; Zhi Chen; Tracy P. Hamilton; K. Lammertsma

doi:10.1016/S0009-2614(00)01000-9

A theoretical study of B₂Li₆

Gantasala N. Srinivas, Zhi Chen, Tracy P. Hamilton, K. Lammertsma

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

Structures and energetics of B₂Li₆ are predicted at HF, MP2 and B3LYP/6-31G(d) including energy evaluations at G2MP2, CBS-Q, and B3LYP/6-311G(2d). Six minima are identified on the singlet surface. The cohesive (B₂Li₆→B₂+Li₆) and Li₂ elimination energies indicate significant stability for the global minimum 3a, which is a B₂ unit with two bridging Li ligands and a bridging tetrahedral Li₄ unit. Sandwich structure 3d, containing two triangular Li₃ units and relating to a C₂Li₆ isomer is 6.9 kcal/mol less stable. Diborane[6]-like structure 3g is not a minimum.

Original language	English
Pages (from-to)	239-247
Number of pages	9
Journal	Chemical Physics Letters
Volume	329
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01000-9
Publication status	Published - 20 Oct 2000
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "A theoretical study of B2Li6",

abstract = "Structures and energetics of B2Li6 are predicted at HF, MP2 and B3LYP/6-31G(d) including energy evaluations at G2MP2, CBS-Q, and B3LYP/6-311G(2d). Six minima are identified on the singlet surface. The cohesive (B2Li6→B2+Li6) and Li2 elimination energies indicate significant stability for the global minimum 3a, which is a B2 unit with two bridging Li ligands and a bridging tetrahedral Li4 unit. Sandwich structure 3d, containing two triangular Li3 units and relating to a C2Li6 isomer is 6.9 kcal/mol less stable. Diborane[6]-like structure 3g is not a minimum.",

author = "Srinivas, {Gantasala N.} and Zhi Chen and Hamilton, {Tracy P.} and K. Lammertsma",

year = "2000",

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doi = "10.1016/S0009-2614(00)01000-9",

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T1 - A theoretical study of B2Li6

AU - Srinivas, Gantasala N.

AU - Chen, Zhi

AU - Hamilton, Tracy P.

AU - Lammertsma, K.

PY - 2000/10/20

Y1 - 2000/10/20

N2 - Structures and energetics of B2Li6 are predicted at HF, MP2 and B3LYP/6-31G(d) including energy evaluations at G2MP2, CBS-Q, and B3LYP/6-311G(2d). Six minima are identified on the singlet surface. The cohesive (B2Li6→B2+Li6) and Li2 elimination energies indicate significant stability for the global minimum 3a, which is a B2 unit with two bridging Li ligands and a bridging tetrahedral Li4 unit. Sandwich structure 3d, containing two triangular Li3 units and relating to a C2Li6 isomer is 6.9 kcal/mol less stable. Diborane[6]-like structure 3g is not a minimum.

AB - Structures and energetics of B2Li6 are predicted at HF, MP2 and B3LYP/6-31G(d) including energy evaluations at G2MP2, CBS-Q, and B3LYP/6-311G(2d). Six minima are identified on the singlet surface. The cohesive (B2Li6→B2+Li6) and Li2 elimination energies indicate significant stability for the global minimum 3a, which is a B2 unit with two bridging Li ligands and a bridging tetrahedral Li4 unit. Sandwich structure 3d, containing two triangular Li3 units and relating to a C2Li6 isomer is 6.9 kcal/mol less stable. Diborane[6]-like structure 3g is not a minimum.

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DO - 10.1016/S0009-2614(00)01000-9

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SN - 0009-2614

VL - 329

SP - 239

EP - 247

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

A theoretical study of B₂Li₆

Abstract

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