Comprehensive Investigation of The Dihydrogenphosphate Hybrid: Hirshfeld Surface Analysis, Dft Evaluation, Electron Localization Function, Non-Covalent Interaction, and Docking Molecular Study on Anticancer DOI
Abdellatif Rafik, Hafid Zouihri, Ahmed A. Elhenawy

et al.

Published: Jan. 1, 2024

Here we report, the molecular structure of Hydrazinium Phosphate [H2DP] has compared to optimal produced by quantum chemical best methods DFT, HF, and MP2 basis set 6-311G. The Hirschfeld surface analysis was utilized characterize specific types interactions occurring molecules, analyses contours (dnorm, di, de) fingerprint plots show proportions or contributions as percentages. [H...H (25.2%), O...H (67.3%), H...N (7.4%)]. To look at electrostatic complementarity that happens potential on Hirshfeld's mapped during crystal packing. In addition, using an methodology, have investigated H2DP insights. investigate distribution reactivity molecules within crystal, a HOMO LUMO study carried out. inter- intra-fragment interactions, well bonding between ELF NCI, are explained scatter graph. docking for anticancer study.

Language: Английский

Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties: Theoretical and Experimental Study DOI

Feilong Tang,

Zhongqian Zhao,

Kun Ren

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(17)

Published: April 25, 2024

Abstract Surfactants containing hydroxyl functional groups have a significant influence on the morphology of ferrous oxalate dihydrate. However, few studies provided theoretical explanation for this effect. In investigation, size dihydrate was reduced from micron to nanometer scale using anhydrous ethanol, and its mechanism elucidated through density theory calculations. The calculational results reveal that ethanol molecules bound crystal via hydrogen bonding van der Waals forces, thereby controlling growth. It means preferentially affected interlayer interaction in structure dihydrate, leading impact overall growth way. Furthermore, electrochemical properties synthesized aqueous systems were compared tested. specific capacitance (242 F ⋅ g −1 at 0.5 A current density) system is obvious higher than water (186 ), due smaller particle (75 nm). material can be improved 469 during composite process with graphene oxide.

Language: Английский

Citations

1
Comprehensive Investigation of The Dihydrogenphosphate Hybrid: Hirshfeld Surface Analysis, Dft Evaluation, Electron Localization Function, Non-Covalent Interaction, and Docking Molecular Study on Anticancer DOI
Abdellatif Rafik, Hafid Zouihri, Ahmed A. Elhenawy

et al.

Published: Jan. 1, 2024

Here we report, the molecular structure of Hydrazinium Phosphate [H2DP] has compared to optimal produced by quantum chemical best methods DFT, HF, and MP2 basis set 6-311G. The Hirschfeld surface analysis was utilized characterize specific types interactions occurring molecules, analyses contours (dnorm, di, de) fingerprint plots show proportions or contributions as percentages. [H...H (25.2%), O...H (67.3%), H...N (7.4%)]. To look at electrostatic complementarity that happens potential on Hirshfeld's mapped during crystal packing. In addition, using an methodology, have investigated H2DP insights. investigate distribution reactivity molecules within crystal, a HOMO LUMO study carried out. inter- intra-fragment interactions, well bonding between ELF NCI, are explained scatter graph. docking for anticancer study.

Language: Английский

Citations

0