Quantum chemical DFT study of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes

2012 ◽  
Vol 82 (9) ◽  
pp. 1476-1480 ◽  
Author(s):  
N. S. Panina ◽  
A. V. Eremin ◽  
L. S. Gerasimova ◽  
A. A. Nikiforov ◽  
A. N. Belyaev
Keyword(s):  
High Spin ◽  
Quantum Chemical ◽  
Dft Study ◽  
Carboxylate Complexes ◽  
Stable Structures

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.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

Structural Study of Flavonoids and Their Protonated Forms

1996 ◽  
Vol 51 (11-12) ◽  
pp. 784-790 ◽  
Author(s):  
Jaroslav Tóth ◽  
Milan Remko ◽  
Milan Nagy
Keyword(s):  
Carbonyl Group ◽  
Quantum Chemical ◽  
Phenyl Ring ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Ring Rotation ◽  
Protonated Forms ◽  
Conformational Properties ◽  
Ether Oxygen ◽  
Stable Structures

The highly successful semiempirical quantum chemical methods AM1 (Austin Model 1) and PM3 (a reparametrization of AM1) were applied to an investigation of the conformational properties of flavone, 3-hydroxyflavone, isoflavone and 2-hydroxyisoflavone. The most stable structures correspond to the non-planar forms with an angle of phenyl ring rotation out of the chromone moiety from a relatively narrow interval (28° - 38°). The mono- and diprotonation of these compounds was also investigated. The prominent site of protonation is the oxygen of the carbonyl group with a protonation enthalpy from the interval of about 900 -920 kJ.mol-1. The protonation enthalpy for protonation of the ether oxygen was computed to be about 200 kJ.mol-1 lower. Adding a second proton to monoprotonated species studied resulted in much lower protonation enthalpies compared to monoprotonation. The geometry of the studied compounds upon protonation changed considerably.

scholarly journals Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine

1985 ◽  
Vol 63 (7) ◽  
pp. 1639-1641 ◽  
Author(s):  
Rudolf Zahradník ◽  
Bohdan Schneider ◽  
Pavel Hobza ◽  
Zdenêk Havlas ◽  
Hanspeter Huber
Keyword(s):  
Thermodynamic Properties ◽  
Quantum Chemical ◽  
Short Range ◽  
Energy Surface ◽  
Saddle Points ◽  
Ideal Gas ◽  
Chiral Molecules ◽  
Standard State ◽  
Transition Complex ◽  
Stable Structures

1,2-Difluorohydrazine represents a model for studying short-range discriminative interactions between two chiral radicals. Possible diastereomeric structures of the system were theoretically investigated by means of nonempirical SCF quantum chemical calculations. Four minima and six saddle points separating them were found on the potential energy surface. All the stable structures and one transition complex were completely optimized. Thermodynamic properties for the equilibrium between the two most stable conformers (meso and chiral) of difluorohydrazine are as follows (in kJ/mol): [Formula: see text], [Formula: see text] (standard state: ideal gas at 101.325 kPa, 298 K).

Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Adilson Luís Pereira Silva ◽  
Luciano Farias de Almeida ◽  
Aldaléa Lopes Brandes Marques ◽  
Hawbertt Rocha Costa ◽  
Auro Atsushi Tanaka ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Quantum Chemical ◽  
Macrocyclic Ligand ◽  
Dft Study

A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach

2017 ◽  
Vol 677 ◽  
pp. 30-34 ◽  
Author(s):  
Omar Alvarado ◽  
Ignacio Lizana ◽  
Gonzalo Jaña ◽  
Iñaki Tuñon ◽  
Eduardo Delgado
Keyword(s):  
Quantum Chemical ◽  
Dft Study ◽  
Cluster Approach ◽  
Chiral Synthesis

scholarly journals Quantum-Chemical DFT Study of Direct and H- and C-Assisted CO Dissociation on the χ-Fe5C2 Hägg Carbide

2018 ◽  
Vol 122 (18) ◽  
pp. 9929-9938 ◽  
Author(s):  
Robin J. P. Broos ◽  
Bart Zijlstra ◽  
Ivo A. W. Filot ◽  
Emiel J. M. Hensen
Keyword(s):  
Quantum Chemical ◽  
Dft Study ◽  
Co Dissociation

Palladium Nitrosyl Carboxylate Complexes as Catalysts for C−H/C−H Oxidative Coupling of Arenes: An Experimental and DFT Study

2020 ◽  
Vol 5 (3) ◽  
pp. 1080-1087 ◽  
Author(s):  
Oleg Shishilov ◽  
Ravshan Shamsiev ◽  
Nailya Akhmadullina ◽  
Vitaly Flid
Keyword(s):  
Oxidative Coupling ◽  
Dft Study ◽  
Carboxylate Complexes
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