A G3(MP2B3) investigation on the structures and properties of silaprismanes

Wang, Yanfang; Yuan, Xiuxiang; Wang, Xin; Yang, Mingli

doi:10.1016/j.theochem.2010.06.002

Cited by 8 publications

(1 citation statement)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Many ladderanes ,− and ladder polysilanes, ,,, with various lengths have been synthesized. Some theoretical studies on their structural and electronic properties have also been carried out. ,− To our knowledge, the doped ladderanes or ladder polysilanes have not been investigated either theoretically or experimentally. In this light, studying the electronic and structural properties of ladder polysilanes made up of two polysilane chains, in particular with doped atoms in the chains, may yield potential conductive or semiconductive materials.…”

Section: Introductionmentioning

confidence: 99%

Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation

Wang

Lau

2011

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

Doping effects on the structural and electronic properties of ladderanes and ladder polysilanes have been studied using density functional theory. Two types of doping: substitution with isoelectronic atoms or heteroatoms (or radicals), have been used to design low band gap ladderanes. It is found that the B-doped [n]-ladderanes and 1,2 P-doped [n]-silaladderanes exhibit a very noticeable bent conformation, whereas the 1,2 and 1,3 N-doped ladderanes, P-doped ladderanes, and silaladderanes keep the relatively straight ladder shapes. The isoelectronic atom doping reduces the HOMO-LUMO (H-L) gaps of [n]-ladderanes but increases those of [n]-silaladderanes with n > 5. The present results show that isoelectronic atom doping is not an effective way to decrease the H-L gaps of ladderanes and silaladderanes. Heteroatom doping has a more pronounced effect than the isoelectronic atom doping. The HOMOs of heteroatom-doped ladderanes and silaladderanes are destabilized and LUMOs are stabilized, leading to significant reduction of H-L gaps. Most of the B-, N-, and P-doped [n]-silaladderanes we designed have H-L gaps below 1.5 eV. Therefore, it is expected that these silaladderanes are promising candidates of conductive or semiconductive materials. The heteroatom doping is a viable approach to reduce H-L gaps for the silaladderanes. In addition, it is found that nine different density functionals, including B3LYP, SVWN LDA, four pure GGAs, and three hybrid GGAs, as well as the time-dependent B3LYP method, all lead to the same predictions on the H-L gaps of ladderanes, silaladderanes, as well as their doped derivatives.

show abstract

Section: Introductionmentioning

confidence: 99%

Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation

Wang

Lau

2011

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

show abstract

An Isolable Radical Anion of an Organosilicon Cluster Containing Only σ Bonds

et al. 2015

View full text Add to dashboard Cite

The radical anion of octa-tert-butyloctasilacubane was generated and isolated. The EPR spectrum showed the satellites due to the tertiary 13 Cn uclei of the eight tert-butyl groups.T he X-rayc rystallographic analysis showed that the SiÀSi bonds are shortened and the SiÀCb onds are elongated compared with those of octa-tert-butyloctasilacubane.T hese results are well explained by the distribution of an unpaired electron in the singly occupied molecular orbital (SOMO).

show abstract

An Isolable Radical Anion of an Organosilicon Cluster Containing Only σ Bonds

et al. 2015

View full text Add to dashboard Cite

The radical anion of octa-tert-butyloctasilacubane was generated and isolated. The EPR spectrum showed the satellites due to the tertiary (13)C nuclei of the eight tert-butyl groups. The X-ray crystallographic analysis showed that the Si-Si bonds are shortened and the Si-C bonds are elongated compared with those of octa-tert-butyloctasilacubane. These results are well explained by the distribution of an unpaired electron in the singly occupied molecular orbital (SOMO).

show abstract

A G3(MP2B3) investigation on the structures and properties of silaprismanes

Cited by 8 publications

References 44 publications

Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation

Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation

An Isolable Radical Anion of an Organosilicon Cluster Containing Only σ Bonds

An Isolable Radical Anion of an Organosilicon Cluster Containing Only σ Bonds

Contact Info

Product

Resources

About