Regular Octahedral Geometry Research Articles

Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex

The structure of the complex Di(p-bromobenzyldibromo) (1, 10-phenanthroline) tin (IV) complex was confirmed by experiments with infrared, Raman, NMR, and a single crystal (4BRBR). For comparing theoretical and practical methods, the DFT method was used, with the theoretical method optimised to be used for the B3LYP/LanL2DZ basis set level. A software named Multiwfn was used to perform the quantum chemical calculations. The weak interaction observed at C----H----Br were confirmed by X-ray analysis. The tin atom regular octahedral geometry can be seen in the crystal structure of the complex. The anticancer activity of this complex was studied using PC3, MCF7, U937, and U87 cells. Results show that MCF7 (breast cancer cell) has a higher anticancer activity compared to cisplatin (standard drug) and other cell lines, which is 7.8 mg/l.

Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di(p-methyl benzyl)(dibromo)(1,10-phenanthroline) tin(IV) complex

The di(p-methyl benzyl)(dibromo)(1,10-phenanthroline)tin(IV) complex (M2) was synthesized and experimentally proved by FT-IR, FT-Raman, 1HNMR, 13CNMR, 119SnNMR, and XRD. The above-synthesized complex is used to compare its theoretical results with experimental results like bond length, bond angle, dihedral angle, FTIR and FT-Raman. The theoretical results are obtained using Gaussian software. Quantum chemical calculation done by Multiwfn software package. HOMO-LUMO and ESP have been studied in the DFT method using the B3LYP/LanL2DZ basis set. X-ray study confirmed the complex and crystallization by monoclinic space group with P21/c, hydrogen bonding formed through bromide anion via C -H***Br. The crystal of the complex M2 shows tin atom is in a regular octahedral geometry. Finally, anticancer activity was also studied in this complex in various cell lines, like MCF7, PC3, U87, and U937. The anticancer activity results indicate the complex has the highest activity compare with standard drug cisplatin.

Precise Assembly and Supramolecular Catalysis of Tetragonal- and Trigonal-Elongated Octahedral Coordination Containers

The construction of distorted or irregular coordination polyhedrons with specific shapes and functionalities is highly challenging. Here, we demonstrate a viable strategy for attaining a severely d...

Synthesis, spectral characterization, density functional theory studies, and biological screening of some transition metal complexes of a novel hydrazide–hydrazone ligand of isonicotinic acid

Novel Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II) complexes (1–7) of hydrazide–hydrazone ligand (H2L) derived from the condensation of isonicotinic acid hydrazide with (Z)‐N′‐(2‐nitrobenzylidene)‐3‐oxobutanehydrazide have been prepared. The ligand and its chelates were characterized based on elemental analysis, spectral, thermal analysis, molar conductance, and magnetic moment measurements. Besides, density functional theory (DFT) computations have been conducted to study structures and energetics of the ligand and its complexes. The IR spectra showed that the ligand was chelated with the metal ion in a monobasic tridentate manner using ONO donors in all complexes except Zn(II) complex (5) where the ligand binds with Zn(II) ion as a dibasic tridentate utilizing ONO donors. The magnetic moment and electronic spectral data revealed octahedral and square pyramidal geometries for complexes (1, 7) and (2, 4, 5), respectively, whereas a square planar geometry was suggested for 3. DFT studies show that the Cd(II) center reveals interesting structural deviations from regular octahedral geometry in the resulting hexa‐coordinated complex [Cd(H2L)2].2H2O (6) assumes a trigonal prismatic (TP) structure for this complex. The antibacterial and antifungal activities of the ligand and its complexes have been investigated with different bacterial and fungal strains. The data revealed that Hg(II) complex (7) demonstrated a very good antibacterial and antifungal activity than others.Highlights A new hydrazide–hydrazone ligand of isonicotinic acid was synthesized. Seven mononuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II) complexes of the new ligand were prepared and characterized by different tools. DFT studies have been carried out to study the structure of the ligand and its complexes. Antimicrobial activities of the ligand and its complexes were studied against a variety of bacterial and fungal strains by using disk diffusion method and results were compared with standard drugs.

Synthesis, Single Crystal (XRD), Spectral Characterization (FT-IR, FT-Raman, 1HNMR, 13CNMR, 119Sn NMR), Computational (DFT), Quantum Chemical Modeling and Anticancer Activity Studies of Di(p-Bromobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex

The complex Di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex (4BRBR) were synthesized and experimentally proved at FT-IR, FT-Raman, 1HNMR, 13CNMR, 119SnNMR and XRD. DFT method used for comparison of theoretical and experimental method, theoretical method optimized to use for B3LYP/LanL2DZ basic set level. The complete vibrational spectral investigation was designed from VEDA program package. Quantum chemical calculated with help of Multiwfn software package. X-ray study confirmed the complex and crystallization by monoclinic space group with P21/c, hydrogen bonding formed through bromine atom such as C---H---Br (Sn-Br---H-Phen), and weak interaction observed at C---H---Br. The crystal of the complex 4BRBR shows tin atom is in regular octahedral geometry. Finally anticancer activity also studied in this complex in various cell lines like PC3 (Human prostate cancer cell), MCF7 (Breast cancer cell), U937 (Blood cancer cell) and U87 Brain cancer cell). The anticancer activity results clearly indicate the MCF7 cell line (Breast cancer cell) has higher anticancer activity compared to standard drug cisplatin and other cell lines which is 7.8 µg/ml concentrations.

Field-Induced Single-Ion Magnet Phenomenon in Hexabromo- and Hexaiodorhenate(IV) Complexes

Two mononuclear ReIV complexes of general formula (PPh4)2[ReX6] [PPh4+ = tetraphenylphosphonium cation, X = Br (1) and I (2)] have been prepared and structurally and magnetically characterised. Both compounds crystallise in the triclinic system with space group Pī. Their structures are made up of hexahalorhenate(IV), [ReX6]2−, anions, and bulky PPh4+ cations. Each ReIV ion in 1 and 2 is six-coordinate and bonded to six halide ions in a quasi regular octahedral geometry. In their crystal packing, the [ReX6]2− anions are well separated from each other through the organic cations, generating alternated anionic and cationic layers, and no intermolecular Re−X···X−Re interactions are present. Variable-temperature dc magnetic susceptibility measurements performed on microcrystalline samples of 1 and 2 show a very similar magnetic behaviour, which is typical of noninteracting mononuclear ReIV complexes with S = 3/2. Ac magnetic susceptibility measurements reveal the slow relaxation of the magnetisation in the presence of external dc fields for 1 and 2, hence indicating the occurrence of the field-induced single-ion magnet (SIM) phenomenon in these hexabromo- and hexaiodorhenate(IV) complexes.

Crystal structure and photoluminescent properties of bis-(4'-chloro-2,2':6',2''-terpyrid-yl)cobalt(II) dichloride tetra-hydrate.

In the title hydrated complex, [Co(C15H10ClN3)2]Cl2·4H2O, the complete dication is generated by symmetry. The CoN6 moiety shows distortion from regular octa-hedral geometry with the trans bond angles of two N-Co-N units being 160.62 (9)°. In the crystal, O-H⋯Cl and C-H⋯O inter-actions link the components into (001) sheets. The title compound exhibits blue-light emission, as indicated by photoluminescence data, and a HOMO-LUMO energy separation of 2.23 eV was obtained from its diffuse reflectance spectrum.

Polyoxovanadate‐Based Metal−Organic Octahedron Based on 1,4‐Naphthalenedicarboxylic Acid

AbstractA new polyoxovanadate‐based metal−organic octahedron (VMOP‐26) was synthesized from vanadium acetylacetonate and 1,4‐naphthalenedicarboxylic acid (1,4‐H2NDC) under solvothermal condition and characterized by single crystal X‐ray diffraction, powder X‐ray diffraction, infrared spectroscopy and thermogravimetric analysis. The structure of VMOP‐26 was composed of six {V5O9Cl} clusters and twelve 1,4‐NDC ligands with regular octahedral geometry in which the polyoxovanadate clusters act as vertices and 1,4‐NDC as edges. Each octahedron was surrounded by twelve adjacent octahedra with edge‐to‐edge connection modes. The absorption ability toward the dye molecules of VMOP‐26 was investigated because VMOP‐26 was an anionic cage. The results exhibit that only cationic dyes (Methylene blue (MB+), crystal violet (CV+), Rhodamine B (RhB+)) can be absorbed into the crystal lattice of VMOP‐26, which indicates that the cationic dye absorption is an ion‐exchange process. Besides, the fluorescent property of VMOP‐26 was also investigated.

Ferromagnetic exchange interaction in a new Ir(iv)-Cu(ii) chain based on the hexachloroiridate(iv) anion.

The iridium(iv) complex (NBu4)2[IrCl6] (1) has been synthetised, characterised and used as a precursor to prepare the new chloro-bridged heterobimetallic IrIV-CuII chain of formula {IrCl5(μ-Cl)Cu(viim)4}n (2) [viim = 1-vinylimidazole]. The crystal structure and magnetic properties of 1 and 2 have been investigated. Both compounds crystallise in the monoclinic system with space group C2/c. Each IrIV ion in both 1 and 2 is six-coordinate and bonded to six chloride ions in a regular octahedral geometry. In compound 2, the CuII ion exhibits an axially elongated octahedron with four N atoms, from four monodentate viim ligands, that form the equatorial plane, and two chloride ions that occupy the axial positions. The way in which the anionic [IrCl6]2- units are arranged in the crystal packing of 1, well separated from each other by means of the bulky NBu4+ cations, avoids significant intermolecular Ir-ClCl-Ir interactions. The crystal lattice of 2 shows adjacent IrIV-CuII chains that are connected through ππ stacking interactions, and are organized adopting perpendicular arrangements. The study of the magnetic properties of 1 and 2 through dc magnetic susceptibility measurements reveals that 1 shows magnetic behaviour typical of noninteracting mononuclear centres with S = 1/2, whereas 2 exhibits ferromagnetic exchange coupling between the CuII and IrIV metal ions linked through chloride ligands. In addition, ac magnetic susceptibility measurements show a field-induced slow relaxation of the magnetisation for 1, indicating single-ion magnet (SIM) behaviour for this mononuclear IrIV system.

A new one-dimensional CdII coordination polymer incorporating 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylate).

Imidazole-4,5-dicarboxylic acid (H3IDC) and its derivatives are widely used in the preparation of new coordination polymers owing to their versatile bridging coordination modes and potential hydrogen-bonding donors and acceptors. A new one-dimensional coordination polymer, namely catena-poly[[diaquacadmium(II)]-μ3-2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylato)], [Cd(C16H6N4O8)0.5(H2O)2]n or [Cd(H2Phbidc)1/2(H2O)2]n, has been synthesized by the reaction of Cd(OAc)2·2H2O (OAc is acetate) with 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylic acid) (H6Phbidc) under solvothermal conditions. In the polymer, one type of Cd ion (Cd1) is six-coordinated by two N atoms and two O atoms from one H2Phbidc4- ligand and by two O atoms from two water molecules, forming a significantly distorted octahedral CdN2O4 coordination geometry. In contrast, the other type of Cd ion (Cd2) is six-coordinated by two N atoms and two O atoms from two symmetry-related H2Phbidc4- ligands and by two O atoms from two symmetry-related water molecules, leading to a more regular octahedral coordination geometry. The Cd1 and Cd2 ions are linked by H2Phbidc4- ligands into a one-dimensional chain which runs parallel to the b axis. In the crystal, the one-dimensional chains are connected through hydrogen bonds, generating a two-dimensional layered structure parallel to the ab plane. Adjacent layers are further linked by hydrogen bonds, forming a three-dimensional structure in the solid state.

Hexakis(dimethylformamide)iron(II) complex cation in hexahalorhenate(IV)-based salts: synthesis, X-ray structure and magnetic properties

Two iron(II)-rhenium(IV) compounds of general formula [FeII(dmf)6][ReIVX6] [X = Cl (1) and Br (2); dmf = N,N-dimethylformamide] have been prepared and characterized. X-ray powder diffraction measurements on samples of 1 and 2 support the same structure for both systems. The crystal structure of 1 was determined by single-crystal X-ray diffraction. 1 crystallizes in the triclinic system with space group Pī. Each iron(II) is six-coordinate and bonded to six oxygens from six dmf molecules building a distorted octahedral environment. Rhenium(IV) is six-coordinate by six halide anions in an almost regular octahedral geometry. The magnetic properties were investigated from variable-temperature magnetic susceptibility measurements performed on microcrystalline samples of 1 and 2, whose experimental data were reproduced by a model of two isolated paramagnetic centers [S = 2 (FeII) and S = 3/2 (ReIV)] with large values of zero-field splitting (zfs) parameter.

Different binding modes of Cu and Pb vs. Cd, Ni, and Zn with the trihydroxamate siderophore desferrioxamine B at seawater ionic strength

The solution speciation in seawater of divalent trace metals (Cd, Cu, Ni, Pb, Zn) is dominated by strong, ostensibly metal-specific organic ligands that may play important roles in microbial metal acquisition and/or detoxification processes. We compare the effective stabilities of these metal–organic complexes to the stabilities of their complexes with a model siderophore, desferrioxamine B (DFOB). While metal–DFOB complexation has been studied in various dilute but often moderately coordinating media, for the purpose of this investigation we measured the stability constants in a non-coordinating background electrolyte at seawater ionic strength (0.7M NaClO4). Potentiometric titrations of single metals (M) were performed in the presence of ligand (L) at different M:L molar ratios, whereupon the stability constants of multiple complexes were simultaneously determined by non-linear regression of the titration curves with FITEQL, using the optimal binding mode for each metal.Cadmium, Ni, and Zn, like trivalent Fe, sequentially form a bi-, tetra-, and hexadentate complex with DFOB as pH increases, consistent with their coordination number of 6 and regular octahedral geometry. Copper has a Jahn–Teller-distorted square-bipyramidal geometry whereas the geometry of Pb is cryptic, involving a range of bond lengths. Supported by a thermodynamic argument, our data suggest that this impedes binding of the third hydroxamate group and that the hexadentate Cu–DFOB and Pb–DFOB complex identified in earlier reports may instead be a deprotonated tetradentate complex. Absence of the hexadentate complex promotes the formation of a dinuclear (bidentate–tetradentate) complex, M2HL2+, albeit not for Pb in 0.7M NaCl, evidently due to extensive complexation with chloride.Stabilities of the hexadentate Ni–DFOB, Zn–DFOB, and the tetradentate Pb–DFOB complex are nearly equal, yet about 2 orders of magnitude higher and 4 orders of magnitude lower than those of the hexadentate Cd–DFOB and tetradentate Cu–DFOB complex, respectively. Linear free-energy relations defined by the rare earth elements are able to predict stabilities of the Cd, Zn, and one of the Pb complexes, but underestimate those of the Ni and Cu complexes. The comparison with metal-specific organic ligands detected in seawater yields fair agreement for three of the five metals, implying that they could be siderophore-like. The Cd- and Ni-specific ligands are much stronger and may contain quite different functional groups. Calculations with MINEQL incorporating our new stability constants indicate that very high DFOB concentrations would be required to match the extent of metal–organic complexation observed in seawater, however DFOB may well represent a much broader class of structurally related ligands.

Synthesis, crystal structures HOMO–LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline

In the present work, the complex formation of p-substituted dibenzyltin dichlorides with 1,10-phenanthroline. The reaction of (p-MeBz)2SnCl2 with 1,10-phenanthroline results (p-MeBz)2SnCl2-1,10-phenanthroline complex, (2a). Likewise (p-ClBz)2SnCl2 with 1,10-phenanthroline results (p-ClBz)2SnCl2-1,10-phenanthroline complex, (2b), in the similar reaction conditions. The IR, 1H NMR, 13C NMR, 119Sn NMR spectral analyses indicate that the formation of hexacoordinated tin(IV) complexes in 1:1 ratio. The crystal structures of complexes 2a and 2b show that the tin atom is in regular octahedral geometry with the benzyl groups in the equidirectional positions. A comparison was made with the structural data of other R2SnX2-1,10-phenathroline derivatives. Fourier transforms infrared and Raman spectral studies were performed for analyzing and assigning the vibrations and to identify the functional groups. Optimized geometrical parameters, harmonic vibrational frequencies, frontier molecular orbitals were obtained by DFT/B3LYP method combined with LanL2DZ basis set.

Thiocyanato Bridged Bimetallic Complexes (M-SCN-Co): Synthesis, Characterization and Biological Studies

A number of bimetallic thiocyanato-bridged complexes of cations [M(NH2X)6]2+ and [M(en)3]2+ with anions [Co(NCS)4]2– are prepared. Their structure has been investigated in terms of FT-IR, 13C NMR and UV-vis spectroscopy, metal analysis, magnetic and conductance studies. The complexes are proposed to have the following compositions, [M(NH2X)5][Co(NCS)4] and [{M(en)2}{Co(NCS)4}]n (where M=Cu, Ni, Zn, Cd; X=H, Ph; en=ethylenediamine). The general feature results from i. a combination of the bridging thiocyanate ligand, ii. the distorted environments of cobalt(II) and iii. regular octahedral geometry of cations. The antibacterial activity of the prepared complexes against the gram positive, Bacillus cereus and gram negative Salmonella typhi, Pseudomonas alruginosa, Escherichia coli pathogens has also been investigated.

Syntheses and coordination isomerism of heteroleptic divalent-metal (M = Co, Zn) carbazate complexes

Three heteroleptic divalent-metal alkyl-carbazate-thiocyanate complexes, [M(NCS)2(NH2NHCOOR)2] [M = Co and R = CH2CH3 (1); M = Co and R = CH3 (2); M = Zn and R = CH3 (3)], have been prepared and characterized, and their crystal structures determined. In 1, Co(II) adopts a fairly regular centrosymmetric trans-CoO2N4 octahedral geometry arising from its coordination by two N,O-bidentate ethylcarbazate ligands and two trans N-bonded thiocyanates. In isostructural 2 and 3, the metals adopt distorted cis-MO2N4 octahedral geometries arising from two N,O-bidentate methylcarbazate ligands with cis N-bonded thiocyanates. The crystal structures feature N–H⋯O and N–H⋯S interactions. Thermal analysis data show that these compounds begin to decompose at temperatures between 130 and 160 °C. Crystal data: 1, CoC8H16N6O4S2, Mr = 383.32, P21/n (No. 14), a = 5.2599(3) Å, b = 7.4209(4) Å, c = 20.1948(12) Å, β = 94.070(1)°, V = 786.28(8) Å3, Z = 2, R(F) = 0.028, wR(F2) = 0.073; 2, CoC6H12N6O4S2, Mr = 355.27, P21/n (No. 14), a = 7.8663(3) Å, b = 10.5804(3) Å, c = 17.6313(5) Å, β = 102.019(10)°, V = 1435.26(8) Å3, Z = 4, R(F) = 0.036, wR(F2) = 0.097; 3, ZnC6H12N6O4S2, Mr = 361.71, P21/n (No. 14), a = 7.8883(2) Å, b = 10.5756(3) Å, c = 17.5827(5) Å, β = 101.676(1)°, V = 1436.46(7) Å3, Z = 4, R(F) = 0.031, wR(F2) = 0.084.

Self-Assembly of the Hexabromorhenate(IV) Anion with Protonated Benzotriazoles: X-ray Structure and Magnetic Properties

Two novel ReIV compounds of formulas [HBTA]2[ReIVBr6] (1) and [HMEBTA]2[ReIVBr6] (2) [BTA = 1H-benzotriazole and MEBTA = 1-(methoxymethyl)-1H-benzotriazole] have been synthesized and magneto-structurally characterized. 1 and 2 crystallize in the triclinic system with space group P1̅. In both compounds, the rhenium ion is six-coordinate, bonded to six bromo ligands in a regular octahedral geometry. Short ReIV–Br···Br–ReIV contacts, π–π stacking, and H-bonding interactions occur in the crystal lattice of both 1 and 2, generating novel supramolecular structures based on the ReIV. The different dispositions of the cations and the intermolecular Br···Br contacts in 1 and 2 play an important structure–property role, with the magnetic properties of 1 and 2 revealing a significant antiferromagnetic coupling between ReIV ions through intermolecular Br···Br interactions. In 1, these interactions account for a maximum in the magnetic susceptibility at ca. 10 K.

Crystal structure of a two-dimensional grid-type iron(II) coordination polymer: poly[[diaquatetra-μ-cyanido-diargentate(I)iron(II)]trans-1,2-bis(pyridin-2-yl)ethylene disolvate

In the title compound, {[Ag2Fe(CN)4(H2O)2]·2C12H10N2} n , the asymmetric unit contains one Fe(II) cation, two water mol-ecules, two di-cyanido-argentate(I) anions and two uncoordinating 1,2-bis-(pyridin-2-yl)ethyl-ene (2,2'-bpe) mol-ecules. Each Fe(II) atom is six-coordinated in a nearly regular octa-hedral geometry by four N atoms from di-cyanido-argentate(I) bridges and two coordinating water mol-ecules. The Fe(II) atoms are bridged by di-cyanido-argentate(I) units to give a two-dimensional layer with square-grid spaces. The inter-grid spaces with inter-layer distance of 6.550 (2) Å are occupied by 2,2'-bpe guest mol-ecules which form O-H⋯N hydrogen bonds to the host layers. This leads to an extended three-dimensional supra-molecular architecture. The structure of the title compound is compared with some related compounds containing di-cyanido-argentate(I) ligands and N-donor organic co-ligands.

Synthesis and characterization of alkaline earth metal trichloroacetates

Alkaline earth metal trichloroacetates M(O2CCCl3)2·nH2O where M=Be (1), n=4; M=Mg (2), n=6; M=Ca (3) or Sr (4) or Ba (5), n=4 were synthesized by reacting BeSO4 with hydrated barium trichloroacetate for 1 and neutralization of respective metal carbonates with trichloroacetic acid for 2–5. The desired products were characterized by elemental analysis, physiochemical studies, FT-IR, 13C NMR and single crystal X-ray studies (in case of 2, 3 and 4). The spectroscopic data reveals bidentate bridging CCl3COO groups and coordinated water molecules in Be(O2CCl3)2·4H2O. The compound 2 crystallizes in triclinic crystal system with space group, P1¯. The crystal structure reveals that magnesium cation is coordinated to six water molecules with regular octahedral geometry. All water molecules are involved in hydrogen bonding with oxygens of CCl3CO2 groups in 2. The compounds 3 and 4 are isostructural and each compound crystallizes in monoclinic crystal system with space group, P21/c, having similar cell parameters and showing the same spatial arrangement. The central metal ions are octacoordinated in 3 and 4. The bridging trichloroacetate ligand in 3 and 4 results in the formation of polymeric chains giving rise to 1D infinite polymers. Similar environment is anticipated around barium cation in 5 as that of metal ion in 3 or 4 on the basis of similar physiochemical and spectroscopic results.

Bis[(2-methyl-benz-yl)bis-(pyridin-2-ylmethyl-κN)amine-κN]manganese(II) bis-(perchlorate).

In the title complex, [Mn(C20H21N3)2](ClO4)2, two tridentate (2-methyl­benz­yl)bis­(pyridin-2-ylmeth­yl)amine (L) ligands form the MnII complex [MnL 2](ClO4)2. The MnII ion lies on a twofold axis and the complex cation is significantly distorted from regular octa­hedral geometry. The packing is stabilized by weak C—H⋯O inter­actions between the cations and anions, which link them into a zigzag ribbon along [101]. The perchlorate anion is disordered and was constrained to be tetra­hedral with two orientations having occupancies of 0.768 (4) and 0.232 (4). The 2-methylbenzyl moiety is also disordered over two sets of sites, with occupancies of 0.508 (15) and 0.492 (15).

Two new complexes with 6-methylnicotinic acid ligand: Synthesis, crystal structure and Hirshfeld surfaces

Two new complexes derived from 6-methylnicotinic acid: 1(Mn(C7H6NO2)2(H2O)2) and 2 ([Ni(C7H7NO2)2Cl2(H2O)2]·4H2O) have been synthesized and characterized. In complex 1, the MnII ion exhibits a distorted octahedral geometry and featured with 1D chain, while the NiII ion in complex 2 exhibits a regular octahedral geometry and featured with intricate 3D motif. We further compared the molecular Hirshfeld surface and fingerprint plot analysis of ligand 6-methylnicotinic acid in complexes 1 and 2 with the individual 6-methylnicotinic acid, for the purpose of investigating the influence of different metals on the intermolecular interaction around 6-methylnicotinic acid. Which revealed that the closest contacts of these two complexes were dominated by H⋯H, H⋯O, N⋯H, C–H⋯π and π⋯π (C–C) interactions, and the complexation with transition metals lead to the increase of C–H⋯π interactions while the decrease of H–H, N–H, and π⋯π interactions.