scholarly journals Simultaneous exhibition of positive and negative cooperativity by purely CH⋯O H‐bonded (1,3‐cyclohexanedione) n ( n = 2–6) clusters: A density functional theoretical investigation

2020 ◽  
Author(s):  
Monu ◽  
Binod Kumar Oram ◽  
Biman Bandyopadhyay
Keyword(s):  
Theoretical Investigation ◽  
Density Functional ◽  
Negative Cooperativity

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation

2021 ◽  
Author(s):  
Yang Wang ◽  
Yan Qiao ◽  
Yu Lan ◽  
Donghui Wei
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Ring Opening ◽  
Density Functional ◽  
Functional Theory

Using density functional theory, we investigated the origin of selectivity in the N-heterocyclic carbene (NHC)-catalyzed transformation of formylcyclopropane with an alkylidene oxindole.

The ability of a zinc pyrrolidine complex to catalyze the synthesis of cyclic carbonates from carbon dioxide and epoxides: a mechanistic theoretical investigation

2017 ◽  
Vol 46 (28) ◽  
pp. 9030-9035 ◽  
Author(s):  
Tiziana Marino ◽  
Fortuna Ponte ◽  
Gloria Mazzone ◽  
Emilia Sicilia ◽  
Marirosa Toscano ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Reaction Mechanism ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Cyclic Carbonates ◽  
Functional Level

The reaction mechanism for the synthesis of cyclic carbonates from carbon dioxide and epoxides catalyzed by a zinc pyrrolidine complex has been elucidated using the density functional level of theory.

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