Substituent effects on the light-induced C–C and C–Br bond activation in (bisphosphine)(η2-tolane)Pt0 complexes. A TD-DFT study

2009 ◽  
Vol 11 (22) ◽  
pp. 4593 ◽  
Author(s):  
Daniel Escudero ◽  
Mariana Assmann ◽  
Anne Pospiech ◽  
Wolfgang Weigand ◽  
Leticia González
Keyword(s):  
Bond Activation ◽  
Substituent Effects ◽  
Dft Study ◽  
Td Dft

Regiospecific C(naphthyl)-H Bond Activation by Platinum(II) - Isolation, Characterization, Reactivity and TD-DFT Study of the Cycloplatinate Complexes

2011 ◽  
pp. n/a-n/a
Author(s):  
Achintesh Narayan Biswas ◽  
Purak Das ◽  
Vivek Bagchi ◽  
Amitava Choudhury ◽  
Pinaki Bandyopadhyay
Keyword(s):  
Bond Activation ◽  
Dft Study ◽  
Td Dft

C(naphthyl)–H bond activation by rhodium: isolation, characterization and TD-DFT study of the cyclometallates

RSC Advances ◽  
2011 ◽  
Vol 1 (7) ◽  
pp. 1279 ◽  
Author(s):  
Achintesh Narayan Biswas ◽  
Purak Das ◽  
Sandip Sengupta ◽  
Amitava Choudhury ◽  
Pinaki Bandyopadhyay
Keyword(s):  
Bond Activation ◽  
Dft Study ◽  
Td Dft

Lateral substituent effects on UV stability of high-birefringence liquid crystals with the diaryl-diacetylene core: DFT/TD-DFT study

2017 ◽  
Vol 44 (10) ◽  
pp. 1515-1524 ◽  
Author(s):  
Ran Chen ◽  
Zhongwei An ◽  
Wenliang Wang ◽  
Xinbing Chen ◽  
Pei Chen
Keyword(s):  
Liquid Crystals ◽  
Substituent Effects ◽  
Dft Study ◽  
High Birefringence ◽  
Td Dft

scholarly journals Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO2OH and CrOOH: a DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (19) ◽  
pp. 11295-11303
Author(s):  
Shidong Zhao ◽  
Lishuang Ma ◽  
Yanyan Xi ◽  
Hongyan Shang ◽  
Xufeng Lin
Keyword(s):  
Bond Activation ◽  
Support Effect ◽  
Dft Study

The support effect of silica was studied with DFT for the C–H bond activation of methane on a V(v) or a Cr(iii) site. Both of the PCET and HAT mechanisms were computationally characterized.

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft
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