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Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (2)

Effects of complexant number on static and dynamic second hyperpolarizability of diffuse electron systems comprising aziridine (complexant) and alkali......

Stephen F. Mason-structural chemist and historian of science-a centenary remembrance

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (2)

Stephen F. Mason (1923-2007) was a polymath. He applied a variety of spectroscopic and computational techniques to investigate molecular properties. H......

An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (3)

COVID-19 and its causative organism SARS-CoV-2 paralyzed the world and was designated a pandemic by the World Health Organization in March 2020. The w......

Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (1)

The phase change energetics of adamantane, 1-adamantanemethanol, 1-adamantanethanol, 1-adamantanecarboxylic acid, and 1-adamantaneacetic acid is repor......

Studying the impact of NCS- anion and the steric hindrance of flexible N-donor ligands on the crystal engineering of the mercury(II) coordination polymer

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (1)

Two novel coordination polymers, [Hg(bib(Me))Cl-2](n) (1), [Hg-3(bib)(2)(NCS)(6)](n) (2), were prepared at room temperature by the reaction of appropr......

Bonding of isovalent homologous actinide and lanthanide pairs with chalcogenide donors: effect of metal f-orbital participation and donor softness

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (1)

Chemistry of f-element gains importance in several fields due to the extensive scope of their applications. The aim of this study is to understand the......

Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (6)

Nipah virus (NiV) is a high-lethality RNA virus from the family of Paramyxoviridae and genus Henipavirus, classified under Biosafety Level-4 (BSL-4) p......

Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (6)

Various undesirable side effects are frequently associated with isomers of chiral clinical agents. The separation of chiral medicines remains a challe......

Paradoxes and paradigms: are maleimides antiaromatic, aromatic, or neither?

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (6)

The maleimide moiety is present in numerous species of commercial or theoretical interest. The resemblance of maleimide to aromatic pyrrole raise the ......

Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (6)

The cyclopentenium carbocation, cyclo-C5H7+ or CP+, and eight cyclic isomers were computationally investigated with quantum chemistry methods. These n......

Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (6)

N-propargylimidazole and N-propargyl-2-methylimidazole complexes of zinc(II) chloride and acetate were synthesized and studied by X-ray analysis, NMR,......

Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x=1-12) nanoparticles: a DFT approach

期刊: STRUCTURAL CHEMISTRY, 2023; ()

We performed theoretical exploration of the stability of the Cu-based bimetallic Cu13-xMx and Cu55-xMx (x = 1-12 and M = In, Sn, Sb, Ni) nanoalloys. W......

Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine

期刊: STRUCTURAL CHEMISTRY, 2023; ()

In this study, four new heteronuclear hexacyanoferrate(III) and hexacyanocobaltate(III) complexes, namely, [Cu2(4mpy)2Cu(4mpy)2(EtOH)2Co2(mu-CN)8(CN)4......

Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x=0-4) superalkalis: an ab initio study

期刊: STRUCTURAL CHEMISTRY, 2023; 34 (2)

Superalkalis are known for their lower ionization energy than alkali atoms. In the last four decades, a lot of exploration has been done to enrich the......

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