Facile Activation of Homoatomic σ Bonds in White Phosphorus and Diborane by a Diboraallene
Metal‐free activation of homoatomic E− E σ bonds (E= P, B) in white phosphorus (P4) and
bis (catecholato) diboron (B2cat2) with a 1, 2‐diboraallene 1 is reported. The 1: 1 and 1: 2 …
bis (catecholato) diboron (B2cat2) with a 1, 2‐diboraallene 1 is reported. The 1: 1 and 1: 2 …
[HTML][HTML] Ab initio calculations on structure and stability of BN/CC isosterism in azulene
Herein, we investigated the thermodynamic stability and opto-electronic properties of a
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …
Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane
SK Yadav, A Singh - Structural Chemistry, 2024 - Springer
The electronic properties, absorption spectra, and nonlinear optical properties of
triamantane substituted with alkali metals were investigated. Upon the substitution of …
triamantane substituted with alkali metals were investigated. Upon the substitution of …
Ab initio study of structural and electronic properties of SinC5-nH8 (n= 0–5) series: Probing the 2D to 3D structural transition
In this study, we studied the structural and electronic properties in the Si n C 5-n H 8 (n= 0–
5) series using ab initio calculations. We performed global minimum and low-lying isomers …
5) series using ab initio calculations. We performed global minimum and low-lying isomers …
New global minima of 6-vertex dicarboranes: classical but unexpected
Y Xue, Y Ding - Chemical Communications, 2019 - pubs.rsc.org
Dicarboranes generally adopt global minimum predicted by the well-known Wade–Mingos
rules, although one classical non-closo structure in the benzvalene form has long been …
rules, although one classical non-closo structure in the benzvalene form has long been …
Structural and electronic properties of B6-nCnHn (n= 0-6) series upon the substitution of boron atoms by the CH groups: A density functional theory study
İ Muz - Selçuk Üniversitesi Mühendislik, Bilim Ve Teknoloji …, 2019 - dergipark.org.tr
In this study, the structural and energetic properties of B6-nCnHn (n= 0-6) series were
investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential …
investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential …
Theoretical study on the structural, electronic, and optical properties of BnCn (n= 1–13) clusters
X Chen, C Zhang, B Song, P He - Materials Research Express, 2020 - iopscience.iop.org
We applied density functional theory (DFT) calculations to investigate the low-energy
geometries and electronic characteristics of stoichiometric B n C n (n= 1–13) clusters. We …
geometries and electronic characteristics of stoichiometric B n C n (n= 1–13) clusters. We …
STRUCTURAL AND ELECTRONIC PROPERTIES OF B6-nCnHn (n= 0-6) SERIES UPON THE SUBSTITUTION OF BORON ATOMS BY THE CH GROUPS: A …
MUZ İskender - Selçuk Üniversitesi Mühendislik, Bilim ve …, 2019 - sujest.selcuk.edu.tr
Öz In this study, the structural and energetic properties of B 6-n C n H n (n= 0-6) series are
investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential …
investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential …