skip to main content


Title: Linear and nonlinear optical properties of a quadrupolar carbo-benzene and its benzenic parent: The carbo-merization effect
Award ID(s):
1729737
NSF-PAR ID:
10213834
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ; ; ;
Date Published:
Journal Name:
Dyes and Pigments
Volume:
188
Issue:
C
ISSN:
0143-7208
Page Range / eLocation ID:
109133
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract This work was inspired by new experimental findings where we discovered a two-dimensional (2D) material comprised of titanium-oxide-based one-dimensional (1D) sub-nanometer filaments. Preliminary results suggest that the 2D material contains considerable amounts of carbon, C, in addition to titanium, Ti, and oxygen, O. The aim of this study is to investigate the low-energy, stable atomic forms of 2D titanium carbo-oxides as a function of C content. Via a combination of first-principles calculations and an effective structure sampling scheme, the stable configurations of C-substitutions are comprehensively searched by templating different 2D TiO 2 polymorphs and considering a two O to one C replacement scheme. Among the searched stable configurations, a structure where the (101) planes of anatase bound the top and bottom surfaces with a chemical formula of Ti C 1 / 4 O 3 / 2 was of particularly low energy. Furthermore, the variations in the electronic band structure and chemical bonding environments caused by the high-content C substitution are investigated via additional calculations using a hybrid exchange-correlation functional. 
    more » « less
  2. Abstract

    Methods that can simultaneously install multiple different functional groups to heteroarenes via C−H functionalizations are valuable for complex molecule synthesis, which, however, remain challenging to realize. Here we report the development of vicinal di‐carbo‐functionalization of indoles in a site‐ and regioselective manner, enabled by the palladium/norbornene (Pd/NBE) cooperative catalysis. The reaction is initiated by the Pd(II)‐mediated C3‐metalation and specifically promoted by the C1‐substituted NBEs. The mild, scalable, and robust reaction conditions allow for a good substrate scope and excellent functional group tolerance. The resulting C2‐arylated C3‐alkenylated indoles can be converted to diverse synthetically useful scaffolds. The combined experimental and computational mechanistic study reveals the unique role of the C1‐substituted NBE in accelerating the turnover‐limiting oxidative addition step.

     
    more » « less
  3. Abstract

    Here, a new family of 2D transition metal carbo‐chalcogenides (TMCCs) is reported, which can be considered a combination of two well‐known families, TM carbides (MXenes) and TM dichalcogenides (TMDCs), at the atomic level. Single sheets are successfully obtained from multilayered Nb2S2C and Ta2S2C using electrochemical lithiation followed by sonication in water. The parent multilayered TMCCs are synthesized using a simple, scalable solid‐state synthesis followed by a topochemical reaction. Superconductivity transition is observed at 7.55 K for Nb2S2C. The delaminated Nb2S2C outperforms both multilayered Nb2S2C and delaminated NbS2as an electrode material for Li‐ion batteries. Ab initio calculations predict the elastic constant of TMCC to be over 50% higher than that of TMDC.

     
    more » « less