Theoretical investigation of nitro derivatives of tetrazole with density functional theory (DFT)

1999 ◽  
Vol 460 (1-3) ◽  
pp. 167-173 ◽  
Author(s):  
Chen ZhaoXu ◽  
Xiao Heming ◽  
Song Wenyu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Functional Theory ◽  
Nitro Derivatives ◽  
Derivatives Of

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.

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

scholarly journals Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

2015 ◽  
Vol 93 (7) ◽  
pp. 708-714 ◽  
Author(s):  
Margarida S. Miranda ◽  
Darío J.R. Duarte ◽  
Joaquim C.G. Esteves da Silva ◽  
Joel F. Liebman
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Proton Affinities ◽  
Functional Theory ◽  
Heterocyclic Derivatives ◽  
Gas Phase Basicities ◽  
Derivatives Of

A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

Sign in / Sign up

Export Citation Format

Share Document