Structure and Spectroscopic Insights for CH3PCO Isomers: A High-Level Quantum Chemical Study.

The exploration of phosphorus-bearing species stands as a prolific field in current astrochemical research, particularly within the context of prebiotic chemistry. Herein, we have employed high-level quantum chemistry methodologies to predict the structure and spectroscopic properties of isomers composed of a methyl group and three P, C, and O atoms. We have computed relative and dissociation energies, as well as rotational, rovibrational, and torsional parameters using the B2PLYPD3 functional and the explicitly correlated coupled cluster CCSD(T)-F12b method. Based upon our study, all the isomers exhibit a bent heavy atom skeleton with CH3PCO being the most stable structure, regardless of the level theory employed. Following in energy, we found four high-energy isomers, namely, CH3OCP, CH3CPO, CH3COP, and CH3OPC. The computed adiabatic dissociation energies support the stability of all [CH3, P, C, O] isomers against fragmentation into CH3 and [P, C, O]. Torsional barrier heights associated with the methyl internal rotation for each structure have been computed to evaluate the occurrence of possible A-E splittings in the rotational spectra. For the most stable isomer, CH3PCO, we found a V3 barrier of 82 cm-1, which is slightly larger than that obtained experimentally for the N-counterpart, CH3NCO, yet still very low. Therefore, the analysis of its rotational spectrum can be anticipated as a challenging task owing to the effect of the CH3 internal rotation. The complete set of spectroscopic constants and transition frequencies reported here for the most stable isomer, CH3PCO, is intended to facilitate eventual laboratory searches.

Economic Cost of the Waste of Anti-inflammatory and Analgesic Drugs in Mexico City.

Anti-inflammatory and analgesic medications (AAMs) are widely used in Mexico and the rest of the world. Their excessive acquisition can lead to waste, representing an unnecessary expense for families and the public health system. The aim of this study was to estimate the economic cost of the waste of unused AAMs collected by the National System for the Collection of Residues of Containers and Medications (SINGREM, the acronym in Spanish) in Mexico City during 2019. Data from SINGREM on discarded AAMs in Mexico City were classified by the type and quantity of drug, pharmaceutical dosage form, origin, dose, and the complete or incomplete condition of the package. The unitary cost for each medication was based on public tenders of the Mexican Social Security Institute (IMSS) for the public sector and the prices in large drug store franchises for the private sector. A decision-making model was constructed to appraise the total cost of discarded AAMs. The economic cost of the 48924 units of discarded AAMs in SINGREM containers in Mexico City during 2019 was approx. USD$143500, of which over USD$127000 corresponded to the private health sector. The current findings evidence an enormous accumulation of unneeded or expired AAMs in Mexico City. According to the present data, the cost of such waste is substantial. The estimated cost was 8-fold higher for discarded medications originating from the private versus the public healthcare sector. It is important to implement measures to prevent this waste and increase awareness of the consequences of inadequate drug disposal.

Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations.

The reactions, in the gas phase, between alkali-earth monocations (Mg(+), Ca(+), Sr(+), Ba(+)) and CH3X (X = Cl, Br) have been theoretically studied. The stationary points on the potential energy surfaces were characterized at the Density Functional Theory level on the framework of the mPW1K functional with the QZVPP Ahlrichs's basis sets. A complementary kinetics study has also been performed using conventional/variational microcanonical transition state theory. In the reactions of Mg(+) with either chloro- or bromomethane the transition structure lies in energy clearly above the reactants rendering thermal activation of CH3Cl or CH3Br extremely improbable. The remaining reactions are exothermic and barrierless processes; thus carbon-halogen bonds in chloro- or bromomethane can be activated by calcium, strontium or barium monocations to obtain the metal halogen cation and the methyl radical. The Mulliken population analysis for the stationary points of the potential energy surfaces supports a "harpoon"-like mechanism for the halogen-atom abstraction processes. An analysis of the bonding situation for the stationary points on the potential energy surface has also been performed in the framework of the quantum theory of atoms in molecules.

Kinetics studies of the reactions of main fourth-period monocations (Ga+, Ge+, As+, and Se+) with methyl fluoride.

Thermodynamics and kinetics theoretical studies on the gas-phase reactions of fluoromethane with main fourth-period monocations (Ga(+), Ge(+), As(+), and Se(+)) have been carried out. Density functional theory (in particular mPW1K functional) was employed in the description of the potential energy surfaces, and refinement of the energies were done at the CCSD(T) level. The reaction rate constants were estimated using variational/conventional microcanonical transition state theory. From a thermodynamic viewpoint, the fluorine abstraction product is predicted for Ga(+) and Ge(+), whereas for As(+) and Se(+) the elimination product, MCH2(+) (M = As, Se) + HF, is the preferred one. Nevertheless, the most favorable channel for the reactions of CH3F with Ga(+) and Se(+) cations present a net activation barrier. In the case of Ga(+), the reaction proceeds via an addition channel forming the adduct complex, CH3FGa(+), whereas for Se(+) no reaction is found, in agreement with the experiments. The predicted reaction rate constants are in reasonable good agreement with the experimental values available. Apart from the harpoon-like mechanism, our results suggest that an oxidative addition mechanism seems to play a relevant role.

Reactivity of first-row transition metal monocations (Sc+, Ti+, V+, Zn+) with methyl fluoride: a computational study.

The gas-phase reactivity of methyl fluoride with selected first-row transition metal monocations (Sc(+), Ti(+), V(+), and Zn(+)) has been theoretically investigated. Our thermochemical and kinetics study shows that early transition-metal cations exhibit a much more active chemistry than the latest transition metal monocation Zn(+). The strong C-F bond in methyl fluorine can be activated by scandium, titanium, and vanadium monocations yielding the metal fluorine cation, MF(+). However, the rate efficiencies vary dramatically along the period 0.73 (Sc), 0.91 (Ti), and 0.028 (V) in agreement with the experimental observation. The kinetics results show the relative importance of the entrance and exit channels, apart from the "inner" bottleneck, to control the global rate constant of these reactions. At the mPW1K/QZVPP level our computed kglobal (at 295 K), 1.99 × 10(-9) cm(3) molecule(-1) s(-1) (Sc(+)), 1.29 × 10(-9) cm(3) molecule(-1) s(-1) (Ti(+)), and 3.46 × 10(-10) cm(3) molecule(-1) s(-1) (V(+)) are in good agreement with the experimental data at the same temperature. For the reaction of Zn(+) and CH3F our predicted value for kouter, at 295 K, 3.79 × 10(-9) cm(3) molecule(-1) s(-1), is in accordance with the capture rate constant. Our study suggests that consideration of the lowest excited states for Ti(+) and V(+) is mandatory to reach agreement between calculations and experimental measurements.

Ruthenium(IV)-catalyzed isomerization of the C=C bond of o-allylic substrates: a theoretical and experimental study.

A general mechanism to rationalize Ru(IV) -catalyzed isomerization of the C=C bond in O-allylic substrates is proposed. Calculations supporting the proposed mechanism were performed at the MPWB1K/6-311+G(d,p)+SDD level of theory. All experimental observations in different solvents (water and THF) and under different pH conditions (neutral and basic) can be interpreted in terms of the new mechanism. Theoretical analysis of the transformation from precatalyst to catalyst led to structural identification of the active species in different media. The experimentally observed induction period is related to the magnitudes of the energy barriers computed for that process. The theoretical energy profile for the catalytic cycle requires application of relatively high temperatures, as is experimentally observed. Participation of a water molecule in the reaction coordinate is mechanistically essential when the reaction is carried out in aqueous medium. The new mechanistic proposal helped to develop a new experimental procedure for isomerization of allyl ethers to 1-propenyl ethers under neutral aqueous conditions. This process is an unique example of efficient and selective catalytic isomerization of allyl ethers in aqueous medium.

BCl3-mediated ene reaction of sulfur dioxide and unfunctionalized alkenes.

The first ene reactions of SO(2) and unfunctionalized alkenes are reported. Calculations suggest that the endergonic ene reactions of SO(2) with alkenes can be used to generate beta,gamma-unsaturated sulfinyl and sulfonyl compounds. Indeed, in the presence of one equivalent of BCl(3), the unstable sulfinic acid form stable sulfinic acid.BCl(3) complexes that can be reacted in situ with NCS to generate corresponding sulfonyl chlorides, or with a base to generate corresponding sulfinates. The latter can be reacted with electrophiles to generate sulfones, or with silyl chloride to form beta,gamma-unsaturated silyl sulfinates. The sulfinic acid.BCl(3) complexes can be reacted with ethers that act as oxygen nucleophiles to produce corresponding sulfinic esters. Thus one-pot, three-component synthesis of beta,gamma-unsaturated sulfonamides, sulfinyl esters and sulfones have been developed starting from alkenes and sulfur dioxide (reagent and solvent).

Interactions of diorganolead(IV) with 3-(2-thienyl)-2-sulfanylpropenoic acid and/or thiamine: chemical and in vitro and in vivo toxicological results.

The reactions of PbR(2)(OAc)(2) (R = Me, Ph) with 3-(2-thienyl)-2-sulfanylpropenoic acid (H(2)tspa) in methanol or ethanol afforded complexes [PbR(2)(tspa)] that electrospray ionization-mass spectrometry (ESI-MS) and IR data suggest are polymeric. X-ray studies showed that [PbPh(2)(tspa)(dmso)] x dmso, crystallized from a solution of [PbPh(2)(tspa)] in dmso, is dimeric, and that [HQ](2)[PbPh(2)(tspa)(2)] (Q = diisopropylamine), obtained after removal of [PbPh(2)(tspa)] from a reaction including Q, contains the monomeric anion [PbPh(2)(tspa)(2)](2-). In the solid state the lead atoms are O,S-chelated by the tspa(2-) ligands in all these products, and in the latter two have distorted octahedral coordination environments. NMR data suggest that tspa(2-) remains coordinated to PbR(2)(2+) in solution in dmso. Neither thiamine nor thiamine diphosphate reacted with PbMe(2)(NO(3))(2) in D(2)O. Prior addition of H(2)tspa protected LLC-PK1 renal proximal tubule cells against PbMe(2)(NO(3))(2); thiamine had no statistically significant effect by itself, but greatly potentiated the action of H(2)tspa. Administration of either H(2)tspa or thiamine to male albino Sprague-Dawley rats dosed 30 min previously with PbMe(2)(NO(3))(2) was associated with reduced inhibition of delta-ALAD by the organolead compound, and with lower lead levels in kidney and brain, but joint administration of both H(2)tspa and thiamine only lowered lead concentration in the kidney.

Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction.

Variational transition-state theory rate constants with multidimensional tunneling contributions using the small curvature method have been calculated for the CF(3)CHFCH(2)F (HFC-245eb) + OH reaction over a temperature range from 200 to 800 K. The mPW1B95-41.0 hybrid functional, parametrized by Albu and Swaminathan to generate theoretical rate constants nearly identical to the experimental values for the CH(3)F + OH reaction, has been used in conjunction with the 6-31+G(d,p) basis set to explore the potential energy surface of the title reaction. The functional provides results within the limits of chemical accuracy, supporting the conclusions about transferability of a previous study on the CF(3)CH(2)CH(3) + OH reaction. Fourteen different reaction channels have been explored, all of them with significant contributions to the global rate constants.

Desulfinylation of prop-2-enesulfinic acid: experimental results and mechanistic theoretical analysis.

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH(2)Cl(2) solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives. Monomeric 13 adopts a preferred conformation with gauche S=O/sigma(C(1)-C(2) bond pairs and the O-H bond pointing toward C(3). It equilibrates with the more stable dimer (13)(2) (at -15 degrees C) formed by two O-H...O=S hydrogen bonds and in which the S=O/sigmaC(1)-C(2) are gauche also, but the SOH moieties are antiperiplanar with respect to sigma(C(1)-C(2)). Dimer (13)(2) undergoes desulfinylation into propene + SO(2) + 13 following a one-step, concerted mechanism. The preferred transition state is a six-membered, chairlike transition structure (C...S elongation and S-O...H...C(3) hydrogen transfer occur in concert) in which the S=O/sigma(C(1)-C(2)) bonds are gauche (S=O adopt pseudoaxial positions). There are at least 48 transition states, each one defining a different pathway, all with similar calculated free energies (DeltaG(double dagger) = 25.3-28.6 kcal/mol), which makes the bimolecular (autocatalyzed) retro-ene elimination of SO(2) competing (entropy factor) with a monomolecular process for which the transition state (calculated DeltaG(double dagger) = 24.3 kcal/mol) implies only one molecule of sulfinic acid. This agrees with the experimental rate law of the reaction which is first order in the concentration of dimer (13)(2). SO(2), CF(3)COOH, and BF(3) x Me(2)O do not catalyze the reaction. In the presence of an excess of BF(3) x Me(2)O the desulfinylation is completely inhibited due to the formation of a stable tetramolecular complex of type (CH(2)=CHCH(2)SO(2)H x BF(3))(2) (18), for which quantum calculations show that the S=O/sigma(C(1)-C(2)) bonds are antiperiplanar whereas the S-OH/sigma(C(1)-C(2)) bonds are gauche. Independently of the additive, the retro-ene eliminations of SO(2) are calculated to be concerted and have transition states adopting six-membered cyclic structures in which S=O and sigma(C(1)-C(2)) are gauche, the S=O interacting with the additive. Preliminary experiments suggested that the thermodynamically unfavored ene reaction of SO(2) with propene can occur at low temperature using 1 equiv of BF(3).

Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations.

The gas-phase reaction between calcium monocation and fluoromethane: Ca(+)+CH(3)F-->CaF(+)+CH(3) was theoretically analyzed. The potential energy hypersurface was explored by using density functional theory methodology with different functionals and Pople's, Dunning's, Ahlrichs', and Stuttgart-Dresden basis sets. Kinetics calculations (energy and total angular momentum resolved microcanonical variational/conventional theory) were accomplished. The theoretically predicted range for the global kinetic rate constant values at 295 K (7.2x10(-11)-5.9x10(-10) cm(3) molecule(-1) s(-1)) agrees reasonably well with the experimental value at the same temperature [(2.6+/-0.8)x10(-10) cm(3) molecule(-1) s(-1)]. Explicit consideration of a two transition state model, where the formation of a weakly bounded prereactive complex is preceded by an outer transition state (entrance channel) and followed by an inner transition state connecting with a second intermediate that finally leads to products, is mandatory. Experimental observations on the correlation, or lack of correlation, between reaction rate constants and second ionization energies of the metal might well be rationalized in terms of this two transition state model.

Canonical variational transition-state theory study of the CF3CH2CH3 + OH reaction.

Variational transition-state theory rate constants with multidimensional tunneling contributions using the small curvature method have been calculated for the CF3CH2CH3 (HFC-263fb) + OH reaction over a temperature range from 200 to 373 K. The mPW1B95-41.0 hybrid functional, parametrized by Albu and Swaminathan to generate theoretical rate constants nearly identical to the experimental values for the CH3F + OH reaction, has been used in conjunction with the 6-31+G** basis set to explore the potential energy surface of the title reaction. The good agreement found between theoretical predictions and the experimental data available suggests that the present approach is an excellent option to obtain high-quality results at low computational cost for direct dynamics studies of hydrogen abstraction reactions from complex hydrofluorocarbons. The reliability of the structure activity relationship used to estimate rate constant values for OH reactions with hydrofluorocarbons is also discussed in detail.

Synthesis, structural characterization, and antiinflammatory activity of triethylphosphinegold(I) sulfanylpropenoates of the type [(AuPEt3)2xspa] [H2xspa = 3-(aryl)-2-sulfanylpropenoic acid]: an (H2O)6 cluster in the lattice of the complexes [(AuPEt3)2xspa] x 3 H2O.

Gold complexes of the type [(AuPEt3)2xspa] were prepared by reacting AuPEt3Cl in basic media with the 3-(aryl)-2-sulfanylpropenoic acids H2xspa [x = p, Clp, -o-mp, -p-mp, -o-hp, -p-hp, diBr-o-hp, f, t, -o-py; p = 3-phenyl, Clp = 3-(2-chlorophenyl)-, -o-mp = 3-(2-methoxyphenyl)-, -p-mp = 3-(4-methoxyphenyl)-, -o-hp = 3-(2-hydroxyphenyl)-, -p-hp = 3-(4-hydroxyphenyl)-, diBr-o-hp = 3-(3,5- dibromo-2-hydroxyphenyl)-, f = 3-(2-furyl)-, t = 3-(2-thienyl)-, -o-py = 3-(2-pyridyl); spa = 2-sulfanylpropenoato], and 2-cyclopentylidene-2-sulfanylacetic acid (H2cpa). The complexes were characterized by spectroscopic methods (IR, (1)H, (13)C and (31)P NMR) and mass spectrometry, and the complexes [(AuPEt3)2pspa] x 3 H2O, [(AuPEt3)2-p-hpspa] x 3 H2O, [(AuPEt3)2tspa)] x 3 H2O, and [(AuPEt3)2-o-hpspa] by X-ray diffractometry. The crystals of the first three complexes contain (H2O)6 clusters hydrogen bonded to [(AuPEt3)2xspa]2 dimer units, whereas in the -o-hpspa derivative the hydrogen bonds are between the monomer [(AuPEt3)2-o-hpspa] units. The antiinflammatory activity of the complexes against plantar edema induced by carrageenan in rats is generally significant, with the values for the o-hpspa and tspa derivatives being particularly high.

New Pd(II) and Pt(II) complexes with N,S-chelated pyrazolonate ligands: molecular and supramolecular structure and preliminary study of their in vitro antitumoral activity.

New Pd(II) and Pt(II) complexes [ML2] (HL=a substituted 2,5-dihydro-5-oxo-1H-pyrazolone-1-carbothioamide) have been synthesized by reacting K2MCl4 (M=Pd, Pt) or Pd(OAc)2 with beta-ketoester thiosemicarbazones. The structures of seven of these complexes were determined by X-ray diffraction. Although all exhibit a distorted square-planar coordination with trans- or (in one case) cis-[MN2S2] kernels, their supramolecular arrangements vary widely from isolated molecules to 3D-networks. The in vitro antitumoral assays performed with two HL ligands and their metal complexes showed significant cytostatic activity for the latter, with the most active [ML2] derivative (a palladium complex) being about sixteen times more active than cis-DDP against the cisplatinum-resistant cell line A2780cisR.

Synthesis, structure and cytotoxicity of triphenylphosphinegold(I) sulfanylpropenoates.

The reaction of triphenylphosphinegold(I) chloride in ethanol in a 1:1 molar ratio with the 3-(aryl)-2-sulfanylpropenoic acids H(2)xspa [x: p=3-phenyl-, Clp=3-(2-chlorophenyl)-, -o-mp=3-(2-methoxyphenyl)-, -p-mp=3-(4-methoxyphenyl)-, -o-hp=3-(2-hydroxyphenyl)-, -p-hp=3-(4-hydroxyphenyl)-, diBr-o-hp=3-(3,5-dibromo-2-hydroxyphenyl)-, f=3-(2-furyl)-, t=3-(2-thienyl)-, -o-py=3-(2-pyridyl)-; spa=2-sulfanylpropenoato] gave compounds of the type [Au(PPh(3))(Hxspa)], which were isolated and characterized as solids by elemental analysis, IR spectroscopy and FAB mass spectrometry and in solution by (1)H, (13)C and (31)P NMR spectroscopy. The structures of the complexes [Au(PPh(3))(HClpspa)], [Au(PPh(3))(H-o-mpspa)] and [Au(PPh(3))(H-p-mpspa)].2/3C(3)H(6)O were determined by X-ray diffractometry. Hydrogen bonding was found along with Au-S and Au-P bonds in all cases and weak pi-pi stacking was found in the H-p-mpspa derivative. The in vitro antitumour activities against the HeLa-229, A2780 and A2780cis cell lines were determined for all complexes.

Synthesis and antimicrobial activities of silver(I) 3-(substituted phenyl)sulfanylpropenoates.

We investigated the reactions of silver nitrate with 3-(substituted phenyl)-2-sulfanylpropenoic acids H(2)L [L=xspa, where spa=2-sulfanylpropenoato and xin{Clp=3-(2-chlorophenyl)-, -o-mp=3-(2-methoxyphenyl)-, -o-hp=3-(2-hydroxyphenyl)-, -p-hp=3-(4-hydroxyphenyl)-, diBr-o-hp=3-(3,5-dibromo-2-hydroxyphenyl)-}] in 1:1 and 2:1 molar ratios. The 1:1 reactions gave compounds of type [Ag(HL)], which reacted with NaOH to afford Na[Ag(L)].xH(2)O (x=1 or 2) and with diisopropylamine to afford [HQ][Ag(L)] (HQ=diisopropylammonium). The 2:1 reactions gave products of type [Ag(2)(L)]. All the new compounds were isolated and characterized by IR spectroscopy, and all except the 2:1 adducts (which were insoluble) were studied by (1)H and (13)C NMR spectroscopy; ESI-MS spectrometry was also used for [HQ][Ag(L)] and Na[Ag(L)].xH(2)O, and the crystal structures of H(2)Clpspa and [HQ][Ag(Clpspa)] were determined by X-ray diffractometry. The antimicrobial activities of the complexes against Escherichia coli, Staphylococcus aureus, Bacillus subtilis, Candida albicans, Pseudomonas aeruginosa and carbapenem-resistant P. aeruginosa were evaluated and compared with those of Ag(I) complexes with other aryl sulfanylpropenoates or related ligands.

Triphenyltin derivatives of sulfanylcarboxylic esters.

The reaction of 3-(aryl)-2-sulfanylpropenoic acids [H2xspa; x: p=3-phenyl-, f=3-(2-furyl)-, t=3-(2-thienyl)-] with methanol or ethanol gave the corresponding methyl (Hxspme) or ethyl (Hxspee) esters. The reaction of these esters (HL) with triphenyltin(IV) hydroxide gave compounds of the type [SnPh3L], which were isolated and characterized as solids by elemental analysis, IR spectroscopy and mass spectrometry and in solution by multinuclear (1H, 13C and 119Sn) NMR spectroscopy. The structures of [SnPh3(pspme)], [SnPh3(fspme)] and [SnPh3(fspee)] were determined by X-ray diffractometry and the antimicrobial activity against E. coli, S. aureus, B. subtilis, P. aeruginosa, Resistant P. aeruginosa (a strain resistant to 'carbapenem'), and C. albicans was tested and the in vitro cytotoxic activity against the HeLa-229, A2780 and A2780cis cell lines was determined for all compounds.

A gold(I) complex with a vitamin K3 derivative: characterization and antitumoral activity.

Reaction of the vitamin K(3) derivative menadione sodium bisulfite thiosemicarbazone (NaK(3)TSC) with chloro(triethylphosphine)gold(I) afforded the complex [AuPEt(3)(K(3)TSC)]. This compound consists of discrete molecules in which the metal is almost linearly coordinated to P and S. Preliminary in vitro screening showed significant anti-cancer activity, notably against the cisplatin-resistant cell line A2780cis.

Zinc(II), cadmium(II) and mercury(II) complexes of the vitamin B1 antagonist oxythiamine.

The reaction of oxythiamine chloride hydrochloride (HOxTCl x HCl) with ZnCl2, CdCl2 and HgCl2 in ethanol yielded the complexes [ZnCl3(HOxT)], [CdCl3(HOxT)] and [HgCl3(HOxT)]. In water, the reaction with CdCl2 afforded [CdCl2(OxT)], but reaction with ZnCl2 or HgCl2 yielded unidentified products. The four new complexes were characterized by mass spectrometry and IR spectroscopy in the solid state and by 1H, 13C and 15N nuclear magnetic resonance (NMR) spectroscopy in hexadeuterated dimethylsulfoxide (DMSO-d6), and three were also studied by X-ray diffractometry. In [ZnCl3(HOxT)] and [HgCl3(HOxT)] the oxythiamine ligand is bound to the metal via N(1') and adopts the V conformation exhibited by thiamine in biological contexts. The infrared (IR) spectrum of [CdCl3(HOxT)] suggests a similar coordination mode. In [CdCl2(OxT)] each OxT zwitterion coordinates to one Cd(II) ion via its N(1') atom and to another via its N(3') and O atoms, giving rise to a polymeric chain along the x-axis. The coordination number of the metal is made up to six by Cdc...Cl interactions, two of which link the polymeric chains in pairs. This seems to be the first metal complex containing the oxythiamine ligand as a zwitterion, with the N(3')-H/O(4'alpha)-H group deprotonated. Neither HOxTCl nor its zinc(II) complex showed any significant activity in vitro against HeLa cells.