N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with a lithium-lithium covalent bond: A theoretical design and characterization

Caixia Yuan; Yan Bo Wu; Xiaotai Wang

doi:10.1016/j.inoche.2015.11.025

N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with a lithium-lithium covalent bond: A theoretical design and characterization

Caixia Yuan, Yan Bo Wu, Xiaotai Wang^*

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

Density functional theory calculations (B3LYP and B2PLYP-D2) have been utilized to design and characterize novel homoatomic lithium(0) organometallic complexes of the NHC → Li-Li ← NHC type (NHC = N-heterocyclic carbenes). The computed Li-Li bond length and energy are consistent with those experimentally observed for Li₂(g). These and other structural and energetic data suggest that such organolithium compounds should be viable targets for synthesis. These compounds would represent a new class of molecular "allotropes" and could have novel reactivities.

Original language	English
Pages (from-to)	61-64
Number of pages	4
Journal	Inorganic Chemistry Communications
Volume	63
DOIs	https://doi.org/10.1016/j.inoche.2015.11.025
Publication status	Published - Jan 2016
Externally published	Yes

Keywords

DFT computation
Homoatomic Li-Li bond
Li(0) organometallic complex
NHC ligand

Access to Document

10.1016/j.inoche.2015.11.025

Cite this

@article{289ac82ac43d44ee8b19476c695f650c,

title = "N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with a lithium-lithium covalent bond: A theoretical design and characterization",

abstract = "Density functional theory calculations (B3LYP and B2PLYP-D2) have been utilized to design and characterize novel homoatomic lithium(0) organometallic complexes of the NHC → Li-Li ← NHC type (NHC = N-heterocyclic carbenes). The computed Li-Li bond length and energy are consistent with those experimentally observed for Li2(g). These and other structural and energetic data suggest that such organolithium compounds should be viable targets for synthesis. These compounds would represent a new class of molecular {"}allotropes{"} and could have novel reactivities.",

keywords = "DFT computation, Homoatomic Li-Li bond, Li(0) organometallic complex, NHC ligand",

author = "Caixia Yuan and Wu, {Yan Bo} and Xiaotai Wang",

note = "Publisher Copyright: {\textcopyright} 2015 Elsevier B.V.",

year = "2016",

month = jan,

doi = "10.1016/j.inoche.2015.11.025",

language = "English",

volume = "63",

pages = "61--64",

journal = "Inorganic Chemistry Communications",

issn = "1387-7003",

}

TY - JOUR

T1 - N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with a lithium-lithium covalent bond

T2 - A theoretical design and characterization

AU - Yuan, Caixia

AU - Wu, Yan Bo

AU - Wang, Xiaotai

PY - 2016/1

Y1 - 2016/1

N2 - Density functional theory calculations (B3LYP and B2PLYP-D2) have been utilized to design and characterize novel homoatomic lithium(0) organometallic complexes of the NHC → Li-Li ← NHC type (NHC = N-heterocyclic carbenes). The computed Li-Li bond length and energy are consistent with those experimentally observed for Li2(g). These and other structural and energetic data suggest that such organolithium compounds should be viable targets for synthesis. These compounds would represent a new class of molecular "allotropes" and could have novel reactivities.

AB - Density functional theory calculations (B3LYP and B2PLYP-D2) have been utilized to design and characterize novel homoatomic lithium(0) organometallic complexes of the NHC → Li-Li ← NHC type (NHC = N-heterocyclic carbenes). The computed Li-Li bond length and energy are consistent with those experimentally observed for Li2(g). These and other structural and energetic data suggest that such organolithium compounds should be viable targets for synthesis. These compounds would represent a new class of molecular "allotropes" and could have novel reactivities.

KW - DFT computation

KW - Homoatomic Li-Li bond

KW - Li(0) organometallic complex

KW - NHC ligand

UR - http://www.scopus.com/inward/record.url?scp=84949033938&partnerID=8YFLogxK

U2 - 10.1016/j.inoche.2015.11.025

DO - 10.1016/j.inoche.2015.11.025

M3 - Article

AN - SCOPUS:84949033938

SN - 1387-7003

VL - 63

SP - 61

EP - 64

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

ER -

N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with a lithium-lithium covalent bond: A theoretical design and characterization

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this