Structures and electronic properties of lantern-like molecule BGe3H6N and its polymers

Li, Jinxia; Zhang, Congjie

doi:10.1016/j.comptc.2013.12.020

Cited by 2 publications

(2 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Building on this work, Boekelheide and Hop et al , successfully synthesized a new class of compounds called superphane, which has a cyclophane structure. The superphane structures have been extensively studied for decades and have been found to be well-suited for a number of areas of applications such as semiconductor materials, host–guest chemistry, drug delivery, ion extraction, biomolecular recognition, and cluster stabilization. − Moreover, the term ″lantern-like″ structure or ″lantern cage″ ,− has become increasingly common in the study of organic frameworks, which are often developed from materials such as metal–organic frameworks, , covalent organic frameworks, , and hydrogen-bonded organic frameworks. − …”

Section: Introductionmentioning

confidence: 99%

“…The superphane structures have been extensively studied for decades and have been found to be well-suited for a number of areas of applications such as semiconductor materials, host–guest chemistry, drug delivery, ion extraction, biomolecular recognition, and cluster stabilization. 4 − 10 Moreover, the term ″lantern-like″ structure or ″lantern cage″ 5 , 11 − 14 has become increasingly common in the study of organic frameworks, which are often developed from materials such as metal–organic frameworks, 15 , 16 covalent organic frameworks, 17 , 18 and hydrogen-bonded organic frameworks. 19 − 21 …”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational Design of a Lantern Organic Framework

Nguyen

Truong

2023

ACS Omega

View full text Add to dashboard Cite

This study employed a computational quantum chemistry approach to design lantern organic framework (LOF) materials. Using the density functional theory method with the B3LYP-D3/6-31+G(d) level theory, novel lantern molecules ranging from two to eight bridges made of sp3 and sp carbon atoms to connect circulene bases that have phosphorous or silicon as anchor atoms were made. It was found that five-sp3-carbon and four-sp-carbon bridges are optimal candidates for constructing the lantern framework in the vertical direction. Although circulenes can be stacked vertically, their resulting HOMO–LUMO gaps remain relatively unchanged, indicating their potential applications as porous materials and for host–guest chemistry. The electrostatic potential surface maps reveal that LOF materials are relatively electrostatically neutral overall.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational Design of a Lantern Organic Framework

Nguyen

Truong

2023

ACS Omega

View full text Add to dashboard Cite

show abstract

2-Adamantylidene and its heavier analogues: hyperconjugation versus lone pair stability and electrophilicity versus nucleophilicity

Nijesh

Rojisha

et al. 2015

Dalton Trans.

View full text Add to dashboard Cite

The structure, bonding and reactivity of 2-adamantylidene and its heavier group-14 analogues, 2X (X10H14, X = C-Sn), have been studied at the M06/def2-TZVPP//BP86/def2-TZVPP level of theory. 2-Adamantylidene and its heavier analogues, 2X, have a singlet ground state, where the carbene and silylene bridges in 2C and 2Si are bent similarly to the foiled-type carbenes. The bending of the carbene and silylene bridges in 2C and 2Si as well as their stability are mainly attributed to the Cieplak-type hyperconjugative interaction between a pair of vicinal σ-bonds with the empty p-orbital on the carbon and silicon atoms. However, the inertness of the lone pair of the silicon atom also contributes to the stability of 2Si. The extent of hyperconjugative interactions is significantly less in 2Ge and 2Sn and the inertness of the lone pair is the major factor for their stability. The high proton affinity (PA) and hydride affinity (HA) of 2-adamantylidene and its heavier analogues suggest their ambiphilic nature. The high PA and HA of 2X can be attributed to the stabilization of the protonated adduct, 4X, and the hydride adduct, 5X, by the Cieplak-type and Felkin-Anh-type hyperconjugations, respectively. However, the nucleophilicity of 2X decreases and electrophilicity increases when X changes from C to Sn.

show abstract

Structures and electronic properties of lantern-like molecule BGe3H6N and its polymers

Cited by 2 publications

References 42 publications

Computational Design of a Lantern Organic Framework

Computational Design of a Lantern Organic Framework

2-Adamantylidene and its heavier analogues: hyperconjugation versus lone pair stability and electrophilicity versus nucleophilicity

Contact Info

Product

Resources

About