Correction: Mahmoudi et al. Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations. 2021, , 5337.

We received a complaint from the Université Catholique de Louvain [...

Correction: Sharov et al. Computational Analysis of Molnupiravir. 2022, , 1508.

We received a complaint from the Université Catholique de Louvain [...

In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins.

We report detailed computational studies of betulin - a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were studied by the density functional theory (DFT) calculations in gas phase. The reactivity and the reactive centers of betulin were revealed through its global reactivity descriptors and molecular electrostatic potential (MEP).

The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative.

A new Pb coordination complex [PbL(OAc)], which was readily synthesized from a mixture of Pb(OAc)·3HO and 1-(pyridin-2-yl)benzylidene-4-phenylthiosemicarbazide (HL) is reported. The crystal structure analysis of [PbL(OAc)] showed that the Pb cation is N,N',S-chelated by the tridentate pincer-type ligand L and by the oxygen atoms of the acetate anion. In addition, the metal centre forms Pb.

Correction: On the importance of π-hole spodium bonding in tricoordinated Hg complexes.

Correction for 'On the importance of π-hole spodium bonding in tricoordinated Hg complexes' by Ghodrat Mahmoudi , , 2020, , 17547-17551, https://doi.org/10.1039/D0DT03938A.

Computational Analysis of Molnupiravir.

In this work, we report in-depth computational studies of three plausible tautomeric forms, generated through the migration of two acidic protons of the -hydroxylcytosine fragment, of molnupiravir, which is emerging as an efficient drug to treat COVID-19. The DFT calculations were performed to verify the structure of these tautomers, as well as their electronic and optical properties. Molecular docking was applied to examine the influence of the structures of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers on a series of the SARS-CoV-2 proteins.

-Aminophosphonates 4-XCH-NH-CH(4-BrCH)-P(O)(OPr) (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins.

We report structural and computational studies of three -aminophosphonates 4-XCH-NH-CH(4-BrCH)-P(O)(OPr), namely diisopropyl((4-bromophenyl)(phenylamino)methyl)phosphonate (X = H, ), diisopropyl((4-bromophenyl)((4-bromophenyl)amino)methyl)phosphonate (X = Br, ) and diisopropyl((4-bromophenyl)((4-methoxyphenyl)amino)methyl)phosphonate (X = MeO, ). The structures of - were fully confirmed by means of the P{H} and H NMR spectroscopy. Crystal structures of and are isostructural and each contain two independent molecules in the asymmetric unit cell.

A Family of Ethyl -Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study.

In this work we report solvatochromic and luminescent properties of ethyl -salicylideneglycinate (), ethyl -(5-methoxysalicylidene)glycinate (), ethyl -(5-bromosalicylidene)glycinate (), and ethyl -(5-nitrosalicylidene)glycinate () dyes. - correspond to a class of -salicylidene aniline derivatives, whose photophysical properties are dictated by the intramolecular proton transfer between the OH-function and the imine N-atom, affording tautomerization between the enol-imine and keto-enamine forms. Photophysical properties of - were studied in different pure non-polar and (a)protic polar solvents as well as upon gradual addition of NEt, NaOH, and CHSOH.

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations.

In this work, we report solvent-induced complexation properties of a new NS tetradentate bis-thiosemicarbazone ligand (), prepared by the condensation of 4-phenylthiosemicarbazide with bis-aldehyde, namely 2,2'-(ethane-1,2-diylbis(oxy)dibenzaldehyde, towards nickel(II). Using ethanol as a reaction medium allowed the isolation of a discrete mononuclear homoleptic complex (), for which its crystal structure contains three independent molecules, namely , and , in the asymmetric unit. The doubly deprotonated ligand in the structure of is coordinated in a cis-manner through the azomethine nitrogen atoms and the thiocarbonyl sulfur atoms.

Supramolecular structures of Ni and Cu with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions.

This work reports on synthesis and extensive experimental and theoretical investigations on photophysical, structural and thermal properties of the Ni and Cu discrete mononuclear homoleptic complexes [Ni( )] and [Cu( )] fabricated from the Schiff base dyes -HOCH-CH=N--CH (H ) and -HOCH-CH=N--CH (H ), containing the sterically crowding cyclo-hexyl units. The six-membered metallocycles adopt a clearly defined envelope conformation in [Ni( )], while they are much more planar in the structures of [Ni( )] and [Cu( )]. It has been demonstrated by in-depth bonding analyses based on the ETS-NOCV and Interacting Quantum Atoms energy-decomposition schemes that application of the bulky substituents, containing several C-H groups, has led to the formation of a set of classical and unintuitive intra- and inter-molecular interactions.

On the importance of π-hole spodium bonding in tricoordinated Hg complexes.

A new coordination polymer [Hg(LI)I]n (1) and a new discrete coordination complex [Hg(HLII)I2] (2) are synthesized and X-ray characterized. The existence of positive π-holes at the spodium atoms in both compounds is evidenced by DFT calculations. In 1, a Hg-S semicoordination bond and a HgI spodium bond are formed at opposite sides of the π-hole.

Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide.

A new supramolecular Pb(II) complex was synthesized from Pb(NO), -(1-(pyridin-2-yl)ethylidene)isonicotinohydrazide () and NaNO. is constructed from discrete [PbL(NO)] units with an almost ideal NO square pyramidal coordination environment around Pb(II). The ligand is coordinated through the 2-pyridyl N-atom, one aza N-atom, and the carbonyl O-atom.

Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N-Salicylideneglycinate Dyes.

Extensive experimental and theoretical investigations are reported on the nature of resonance-assisted hydrogen bonding phenomenon (RAHB) and its influence on photophysical properties of the newly designed dyes differing in donor-acceptor properties, namely ethyl N-salicylideneglycinate (1), ethyl N-(5-methoxysalicylidene)glycinate (2), ethyl N-(5-bromosalicylidene)glycinate (3) and ethyl N-(5-nitrosalicylidene)glycinate (4). All compounds are thermochromic in the solid state and they contain a typical intramolecular O-H⋅⋅⋅N hydrogen bond formed between the hydroxyl hydrogen atom and the imine nitrogen atom, yielding the enol form in the solid state. It is unveiled, that the magnitude of RAHB effect fine tunes the strength of the O-H⋅⋅⋅N bonding and accordingly the relative populations of the enol, cis-keto and trans-keto forms leading to variation of the photophysical properties of 1-4.

Correction: Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes - experimental and theoretical investigations.

[This corrects the article DOI: 10.1039/C9RA05276C.].

Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes - experimental and theoretical investigations.

In this contribution we report for the first time fabrication, isolation, structural and theoretical characterization of the quasi-aromatic Möbius complexes [Zn(NCS)L] (1), [Zn(μ-N)(L)][ZnCl(MeOH)]·6MeOH (2) and [Zn(NCS)L][Zn(NCS)]·MeOH (3), constructed from 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane (L) or benzilbis(acetylpyridin-2-yl)methylidenehydrazone (L), respectively, and ZnCl mixed with NHNCS or NaN. Structures 1-3 are dictated by both the bulkiness of the organic ligand and the nature of the inorganic counter ion. As evidenced from single crystal X-ray diffraction data species 1 has a neutral discrete heteroleptic mononuclear structure, whereas, complexes 2 and 3 exhibit a salt-like structure.

Alternative Route Toward Nitrones: Experimental and Theoretical Findings.

Nitrones are important building blocks for natural and biologically active compounds, used as spin-trap reagents and therapeutic agents. All this makes nitrones intriguing and valuable compounds for fundamental studies and as useful chemicals in various synthetic strategies. Therefore, nitrones are still of great interest and in the limelight of researches.

Influence of the Homopolar Dihydrogen Bonding C-H⋅⋅⋅H-C on Coordination Geometry: Experimental and Theoretical Studies.

The reaction of the N-thiophosphorylated thiourea (HOCH2 )(Me)2 CNHC(S)NHP(S)(OiPr)2 (HL), deprotonated by the thiophosphorylamide group, with NiCl2 leads to green needles of the pseudotetrahedral complex [Ni(L-1,5-S,S')2 ]⋅0.5 (n-C6 H14 ) or pale green blocks of the trans square-planar complex trans-[Ni(L-1,5-S,S')2 ]. The former complex is stabilized by homopolar dihydrogen C-H⋅⋅⋅H-C interactions formed by n-hexane solvent molecules with the [Ni(L-1,5-S,S')2 ] unit.

Hydrazine selective dual signaling chemodosimetric probe in physiological conditions and its application in live cells.

A rhodamine-cyanobenzene conjugate, (E)-4-((2-(3',6'-bis(diethylamino)-3-oxospiro[isoindoline-1,9'-xanthene]-2-yl)ethylimino)methyl)benzonitrile (1), which structure has been elucidated by single crystal X-ray diffraction, was synthesized for selective fluorescent "turn-on" and colorimetric recognition of hydrazine at physiological pH 7.4. It was established that 1 detects hydrazine up to 58 nM.

Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2}2] (M = Zn(II), Cd(II)) complexes: a driving force for intermolecular aggregation.

Reaction of the in situ deprotonated N-thiophosphorylated thiourea 2-MeO(O)CC6H4NHC(S)NHP(S)(OiPr)2 () with MCl2 (M = Zn(II), Cd(II)) in aqueous ethanol leads to complexes of the formula . Both compounds crystallise in the triclinic space group P1[combining macron] with Z = 2 and the metal cations are found in a tetrahedral S2S coordination environment formed by the C-S and P-S sulfur atoms. The crystal structures reveal intramolecular N-HO[double bond, length as m-dash]C hydrogen bonds formed within the 2-MeO(O)CC6H4NH fragments.

An anion induced multisignaling probe for Hg(2+) and its application for fish kidney and liver tissue imaging studies.

3',6'-Bis(diethylamino)-2-(pyridin-2-ylmethyl)spiro[isoindoline-1,9'-xanthen]-3-one () was synthesized for the selective fluorescence and colorimetric recognition of Hg(2+) at pH 6.0. In addition, was useful for imaging Hg(2+) in fish kidney and liver tissues using a fluorescence microscope.

Ratiometric sensing of lysine through the formation of the pyrene excimer: experimental and computational studies.

Several pyrene based fluorescent probes undergo lysine assisted monomer to excimer conversion in a ratiometric manner. Intracellular lysine is detected using fluorescence microscopy.

From a mononuclear Ni(II) precursor to antiferromagnetically coupled trinuclear double-stranded helicates.

Reaction of the mononuclear Ni(II) complex [Ni{2-Py(6-NH2)NHC(S)NP(S)(OiPr)2}2] with different salicylaldehydes leads to new antiferromagnetically coupled trinuclear double-stranded helicates , where Ni(II) metal ions are coordinated by two bis-anionic thiourea ligands and two deprotonated molecules of the corresponding aldehyde.

FRET based tri-color emissive rhodamine-pyrene conjugate as an Al3+ selective colorimetric and fluorescence sensor for living cell imaging.

A rhodamine-pyrene hybrid molecule acts as a colorimetric and fluorimetric sensor for Al(3+) through time dependent PET-CHEF and FRET processes associated with tri-color emission. Intracellular Al(3+) has been visualized through time dependent blue-green-red emission. The lowest limit of detection for Al(3+) is 0.

A coumarin-based "turn-on" fluorescent sensor for the determination of Al3+: single crystal X-ray structure and cell staining properties.

An efficient Al(3+) receptor, 6-(2-hydroxybenzylideneamino)-2H-chromen-2-one (HBC), has been synthesized by condensing salicylaldehyde with 6-aminocoumarin. The molecular structure of HBC has been determined by a single crystal X-ray analysis. It was established that in the presence of Al(3+), HBC shows 25 fold enhancement of fluorescence intensity which might be attributed to the chelation-enhanced fluorescence (CHEF) process.

A naphthalene-thiophene hybrid molecule as a fluorescent AND logic gate with Zn2+ and OAc- ions as inputs: cell imaging and computational studies.

A naphthalene-thiophene hybrid molecule (Z)-1-((thiophen-2-ylmethylamino)methylene)naphthalen-2(1H)-one () was prepared by condensation of 2-thiophenemethylamine and 2-hydroxy-1-naphthaldehyde. According to FTIR, (1)H NMR spectrometry and single crystal X-ray analysis, exists in the cis-keto-amine tautomeric form. behaves like a molecular AND type binary logic gate with two inputs viz.