ScholarLens Back to search
2011•Acta Crystallographica Section A Foundations of CrystallographyOpen access

On differences in electron densities of phenoxazine and phenothiazine derivatives

Maura Malińska, Jacek Nowacki, Andrzej Kapturkiewicz, Krzysztof Woźniak

Open full text 0 citations

Abstract

Poster Sessions C685phosphonium chloride obtained from single-crystal X-ray diffraction was compared with those obtained from DFT methot in gas phase.The calculated geometric parameters were compared to the corresponding x-ray determination results of the compound.In addition, DFT calculations of the title compound, molecular electrostatic potential and mulliken charge analysis were performed at B3LYP/6-31G(d) level of theory.

Open-access reader

About this research paper

What this paper is about

Poster Sessions C685phosphonium chloride obtained from single-crystal X-ray diffraction was compared with those obtained from DFT methot in gas phase.The calculated geometric parameters were compared to the corresponding x-ray determination results of the compound.In addition, DFT calculations of the title compound, molecular electrostatic potential and mulliken charge analysis were performed at B3LYP/6-31G(d) level of theory.

Why it matters

A significance statement is not available in the OpenAlex record.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

Poster Sessions C685phosphonium chloride obtained from single-crystal X-ray diffraction was compared with those obtained from DFT methot in gas phase.The calculated geometric parameters were compared to the corresponding x-ray determination results of the compound.In addition, DFT calculations of the title compound, molecular electrostatic potential and mulliken charge analysis were performed at B3LYP/6-31G(d) level of theory.

Key concepts: Phenoxazine, Phenothiazine, Mulliken population analysis, Chemistry, Chloride, Density functional theory, Computational chemistry, Diffraction

Related papers

Related paper 1Related paper 2
Back to paper searchBrowse research topicsOriginal source
On differences in electron densities of phenoxazine and phenothiazine derivatives — Research Paper | ScholarLens