Dimeric Entities Research Articles

Stabilised pathway and its anti-oxygen/glucose deprived activity about ligustilide, as a pharmacodynamic marker for Angelica sinensis (Oliv) Diles or Ligusticum chuanxiong Hort

The inherent structural instability and very low bioavailability of ligustilide (Lig) lead to the limited application of the clinical neuroprotection. We developed a stabilised method for Lig, which involved a chemical synthesis between cyclopropylamine and the active phthalides extract included Lig from Angelica sinensis (Oliv) Diles or Ligusticum chuanxiong Hort, which generated correspond phthalide derivatives by nucleophilic additive and substituted reaction. During this process, four phthalide derivatives have been obtained and two compounds (3 and 4) stands out as an unprecedented dimeric phthalide entity. This research has meticulously delineated the stabilised pathway and polymerisation mechanics of Lig or its derivatives, an oxygen/glucose deprived PC12 cells experiment model utilised to screen the anti-stroke activity of this isolated Lig derivatives and the results supported this chemical transformation could achieve the stabilised goal of Lig and improved its anti-oxygen/glucose deprived activity.

Prop-2-ynyl 3-meth-oxy-4-(prop-2-yn-yloxy)benzoate.

The title compound, C14H12O4, comprises of two crystallographically independent mol-ecules in the asymmetric unit, linked via C-H⋯O inter-actions to form dimeric entities. The allylic groups are twisted out of the phenyl planes with dihedral angles varying between 7.92 (13) and 25.42 (8)°. In the crystal, the packing follows a zigzag pattern along the c-axis direction. The absolute configuration of the sample could not be determined reliably.

Global shape of SvGT, a metal-dependent bacteriocin modifying S/O-HexNActransferase from actinobacteria: c -terminal dimerization modulates the function of this GT

Here, we describe hitherto unknown shape-function of S/O-HexNActransferase SvGT (ORF AQF52_3101) instrumental in glycosylation of bacteriocin SvC (ORF AQF52_3099) in Streptomyces venezuelae ATCC 15439. Data from gel filtration, mass spectrometry, analytical ultracentrifugation, and Small Angle X-ray Scattering (SAXS), experiments confirmed elongated dimeric shape in solution for SvGT protein. Enzyme assays confirmed the dependence of SvGT on the availability of Mg2+ ions to be functionally activated. SAXS data analysis provided that apo and Mg2+-activated protein adopt a shape characterized by a radius of gyration and maximum linear dimension of 5.2 and 17.0 nm, and 5.3 and 17.8 nm, respectively. Alphafold2 server was used to model the monomeric chain of this protein which was docked on self to obtain different poses of the dimeric entity. Experimental SAXS data was used to select and refine the structure of SvGT dimer. Results showed that Mg2+ ions induce reorientation of the GT domain of one chain leading to a dimer with C2 symmetry, and the C-terminal portion entangles with each other in all states. Mutation-rendered alteration in activity profiles confirmed the role of conserved residues around catalytic motif. Global structure analysis puts forth the need to understand the role of constitutionally diverse C-terminal portion in regulating substrate selectivity. Communicated by Ramaswamy H. Sarma

Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling

Experimental magnetic studies performed on the [{CuLX}2] system (HL = pyridine-2-carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower magnitude of the antiferromagnetic interactions. In order to confirm this and other trends observed and to dip into them, computational studies on the [{CuLX}2] (X = Cl− (1), I− (2)) compounds are here reported. The chemical and structural comparisons have been extended to the compounds obtained in acid medium. In this regard, chlorido ligands yield the [Cu(HL)Cl2]∙H2O (3) complex, whose crystal structure shows that thiosemicarbazone links as a tridentate chelate ligand to square pyramidal Cu(II) ions. On the other hand, iodido ligands provoke the formation of the [{Cu(H2L)I2}2] (4) derivative, which contains pyridine-protonated cationic H2L+ as a S-donor monodentate ligand bonded to Cu(I) ions. Crystallographic, infrared and electron paramagnetic resonance spectroscopic results are discussed. Computational calculations predict a greater stability for the chlorido species, containing both the neutral (HL) and anionic (L−) ligand. The theoretical magnetic studies considering isolated dimeric entities reproduce the sign and magnitude of the antiferromagnetism in 1, but no good agreement is found for compound 2. The sensitivity to the basis set and the presence of interdimer magnetic interactions are debated.

Photophysics and Excited State Dynamics of Cyclometalated [M(Phbpy)(CN)] (M = Ni, Pd, Pt) Complexes: A Theoretical and Experimental Study.

Cyclometalated complexes [M(Phbpy)(CN)] (HPhbpy = 6-phenyl-2,2'-bipyridine) of the group 10 metals (Ni, Pd, and Pt) bearing a carbanionic -C∧N∧N pincer ligand were synthesized and studied in a combined experimental and computational DFT approach. All three complexes were crystallographically characterized showing closely packed dimers with head-to-tail stacking and short metal-metal contacts in the solid state. The computational models for geometries, excited states, and electronic transitions addressed both monomeric (Ni-mono, Pd-mono, and Pt-mono) and dimeric (Ni-dim, Pd-dim, and Pt-dim) entities. Photophysical properties and excited state dynamics of all title complexes were investigated in solution and in the solid at 298 and 77 K. [Ni(Phbpy)(CN)] and [Pd(Phbpy)(CN)] are virtually nonemissive in solution at 298 K, whereas [Pt(Phbpy)(CN)] shows phosphorescence in CH2Cl2 (DCM) solution (λem = 562 nm) stemming from a mixed 3MLCT/ILCT (metal-to-ligand charge transfer/intraligand charge transfer) state. At 77 K in a glassy frozen DCM:MeOH matrix, [Pd(Phbpy)(CN)] shows a remarkable emission (λem = 571 nm) with a photoluminescence quantum yield reaching almost unity, whereas [Ni(Phbpy)(CN)] is again nonemissive. Calculations on the monomeric models M-mono show that low-lying metal-centered states (MC, i.e., d-d* configuration) with dissociative character quench the photoluminescence. In the solid state, the complexes [M(Phbpy)(CN)] show defined photoluminescence bands (λem = 561 nm for Pd and 701 nm for Pt). Calculations on the dimeric models M-dim shows that the axial M···M interactions alter the photophysical properties of Pd-dim and Pt-dim toward MMLCT (metal-metal-to-ligand charge transfer) excited states with Pd-dim showing temperature-dependent emission lifetimes, suggesting thermally activated delayed fluorescence, whereas Pt-dim displayed phosphorescence with excimeric character. The metal-metal interactions were analyzed in detail with the quantum theory of atoms in molecules approach.

Solution structure of zinc-seamed C-alkylpyrogallol[4]arene dimeric nanocapsules.

The structural stability and solution geometry of zinc-seamed-C-propylpyrogallol[4]arene dimers has been studied in solution using in situ neutron scattering and 2D-DOSY NMR methods. In comparison with the structures of the analogous copper-/nickel-seamed dimeric entities, the spherical geometry of the PgC3Zn species (R = 9.4 Å; diffusion coefficient = 1.05 × 10−10 m2 s−1) is larger due to the presence of ligands at the periphery in solution. This enhanced radius in solution due to ligation is also consistent with the findings of model molecular dynamics simulations of the zinc-seamed dimers.

The structure-defining incorporation of chloride in methyllithium dimers.

We herein present two polymeric solid state structures of pmdta-stabilized methyllithium with co-existing dimeric and tetrameric units, exhibiting partial incorporation of nearly omnipresent LiCl selectively in the dimeric entities. An unexpected interconnecting contact from these positions to a neighboring tetrameric unit is observed.

Antibody-Drug Conjugates Derived from Cytotoxic seco-CBI-Dimer Payloads Are Highly Efficacious in Xenograft Models and Form Protein Adducts In Vivo.

This work discloses the first examples of antibody-drug conjugates (ADCs) that are constructed from linker-drugs bearing dimeric seco-CBI payloads (duocarmycin analogs). Several homogeneous, CD22-targeting THIOMAB antibody-drug conjugates (TDCs) containing the dimeric seco-CBI entities are shown to be highly efficacious in the WSU-DLCL2 and BJAB mouse xenograft models. Surprisingly, the seco-CBI-containing conjugates are also observed to undergo significant biotransformation in vivo in mice, rats, and monkeys and thereby form 1:1 adducts with the Alpha-1-Microglobulin (A1M) plasma protein from these species. Variation of both the payload mAb attachment site and length of the linker-drug is shown to alter the rates of adduct formation. Subsequent experiments demonstrated that adduct formation attenuates the in vitro antiproliferation activity of the affected seco-CBI-dimer TDCs, but does not significantly impact the in vivo efficacy of the conjugates. In vitro assays employing phosphatase-treated whole blood suggest that A1M adduct formation is likely to occur if the seco-CBI-dimer TDCs are administered to humans. Importantly, protein adduct formation leads to the underestimation of total antibody (Tab) concentrations using an ELISA assay but does not affect Tab values determined via an orthogonal LC-MS/MS method. Several recommendations regarding bioanalysis of future in vivo studies involving related seco-CBI-containing ADCs are provided based on these collective findings.

Theophylline alkaloid as glue of paddle-wheel copper(II)-adenine entities to afford a rhomboid chain

This work is aimed at the analysis of the interactions that drive the assembling of coordination metal-organic polymers based on biological molecules. Single-crystal X-ray diffraction data show that the compound 1D-{[Cu2(μ-ade)4(H2O)2]·2[Cu(theoph)2]·∼10H2O}n (1) contains neutral rhomboid shaped chains sustained by the tridentate μ3-κN3:κN7:κN9 coordination mode of the adenine nucleobase. These chains are formed by dimeric copper/adeninato (ade) cores doubly bridged by monomeric copper/theophyllinato (theoph) entities with the alkaloid acting as peripheral ligand. The lack of direct intermolecular nucleobase···nucleobase interactions, due to their disruption by the crystallization water molecules, does not provide a highly porous material, but the irregular shape of the polymeric chain hinders their packing and allows the presence of a moderate amount of voids (16% of the unit cell volume) in good accordance with its adsorption capacity of 0.38 mmol CO2/g at 273 K. Thermogravimetric and variable temperature X-ray diffraction analyses show that the compound retains its structure up to 110 °C whereas above this temperature the release of the coordination water molecules produces a significant loss of crystallinity. Magnetic measurements indicate an overall antiferromagnetic behavior with a J value of −267 cm−1 within the dimeric entity.

Versatility of copper(II) coordination compounds with 2,3-bis(2-pyridyl)pyrazine mediated by temperature, solvents and anions choice

Tuning reaction temperatures as well as the variation in starting copper salts and solvents led to the formation of a new series of Cu(II) coordination compounds with 2,3-bis(2-pyridyl)pyrazine (dpp): a mononuclear [Cu(acac)(dpp)(NO3)] (1) complex, two dinuclear [Cu2(acac)2(dpp)(NO3)(H2O)]NO3 (2) and [Cu2(Hdpp)2(ox)(Cl)2(H2O)2]Cl2·6(H2O) (4) complexes, and four coordination polymers {[Cu4(dpp)2(ox)(Cl)6]}n (3), {[Cu4(dpp)2(ox)(NO3)6(H2O)2]∙1.2(H2O)}n (5), {[Cu(dpp)(NO3)](NO3)·(H2O)}n (6) and {[Cu(dpp)(SO4)(H2O)2]}n (7), where acac− = acetylacetonate, ox2− = oxalate. Remarkably, the treatment of Cu(II) chloride dihydrate with dpp in methanol solution led to an unusual in situ condensation of dpp with acac− to produce [Cu2(acdpp)2(Cl)4]·2(MeOH) (8). The structure of 1 consists of neutral, mononuclear [Cu(acac)(dpp)(NO3)] units with acac− and dpp acting as bidentate ligands. In 2, the dpp ligand coordinates in a bis-chelating mode to two Cu(II) ions and bridges them into a dimeric entity, whereas an oxalate linker joins [Cu(Hdpp)(Cl)2(H2O)]+ units into a dimer in 4. Compounds 3, 5, 6 and 7 are 1D chain coordination polymers, which incorporate two symmetry independent metal centers and different bridging ligands: Hdpp+ as a protonated cationic or dpp as a neutral chelating ligand and oxalate, Cl− anions or sulfate di-anions as bridging ligands. Magnetic studies were performed on samples 1 and 2, and the analysis reveals a very weak magnetic exchange coupling mediated via the dpp ligand.

Crystal Structure of Ripk4 Reveals Dimerization-Dependent Kinase Activity

Receptor-interacting protein kinase 4 (RIPK4) is a highly conserved regulator of epidermal differentiation. Members of the RIPK family possess a common kinase domain as well as unique accessory domains that likely dictate subcellular localization and substrate preferences. Mutations in human RIPK4 manifest as Bartsocas-Papas syndrome (BPS), a genetic disorder characterized by severe craniofacial and limb abnormalities. We describe the structure of the murine Ripk4 (MmRipk4) kinase domain, in ATP- and inhibitor-bound forms. The crystallographic dimer of MmRipk4 is similar to those of RIPK2 and BRAF, and we show that the intact dimeric entity is required for MmRipk4 catalytic activity through a series of engineered mutations and cell-based assays. We also assess the impact of BPS mutations on protein structure and activity to elucidate the molecular origins of the disease.

AgI Metallacoronates and HgII Metallacryptates Derived from a Catechol‐Based Aroylbis(N,N‐diethylthiourea)

Reactions of mixtures between Ag(NO3) and alkaline earth nitrates with the bifunctional ligand 2,2′‐{1,2‐phenylenebis[oxyacetyl(N,N‐diethylthiourea)]}, H2Lcat, give {2}‐metallacoronates of the composition {M ⊂ [Ag2(Lcat)2]} (M = Ca2+, Sr2+, or Ba2+). The trinuclear assemblies show further aggregation in the solid state, where they establish dimeric or polymeric entities stabilized by weak Ag···N(amide) interactions. Discrete {2}‐metallacryptate species {M ⊂ [Hg2(Lcat)3]} (M = Sr2+ or Ba2+) result from similar reactions between H2Lcat, Hg(NO3)2, and strontium nitrate or barium nitrate. The complexes contain HgII ions in an uncommon distorted trigonal‐bipyramidal environment with a S3O2 coordination sphere. The central alkaline earth ions are mainly bonded by the six carbonyl oxygen atoms of the three organic ligands.

Stabilization of Ni2+ dimers in hexacyano Mo6 cluster-based Prussian blue derivatives: experimental and theoretical investigations of magnetic properties.

Herein, two new octahedral molybdenum cyanide cluster compounds, namely [{Ni(NH3)6}4{Ni2(NH3)8}1][Mo6Br6Q2(CN)6]3·12H2O, Q = S (1) and Se (2), have been synthesized as single crystals by slow diffusion of a solution of nickel chloride into aqueous ammonia solutions of a K2Cs2[Mo6Br6Q2(CN)6] molybdenum cyanide cluster-based compound. Both 1 and 2 were structurally characterized by single-crystal X-ray diffraction. They are isostructural and crystallize in the cubic system (Im3[combining macron]m (no. 229); Z = 2, a = 18.147(1) Å, and V = 5976(1) Å3 and a = 18.188(2) Å and V = 6016(2) Å3 for 1 and 2, respectively). 1 and 2 are based on the association of [Mo6Bri6Qi2(CN)a6]4- (Q = S, Se) cluster anions with Ni2+ dimer-based cubic [Ni2(NH3)8]4+ and octahedral [Ni(NH3)6]2+ cations. The structure is based on 2-fold interpenetrated [{Ni(NH3)6}4{Ni2(NH3)8}1][Mo6Br6Q2(CN)6]3 frameworks related to each other by [½, ½, ½] translation. The unit cell is based on a body-centered cubic framework of cubic [Ni2(NH3)8]4+. The [Mo6Bri6Qi2(CN)a6]4- (Q = S, Se) cluster units are located in the middle of the edges and at the center of the faces of the cell. The [{Ni(NH3)6}]2+ cations are located at the center of the cubes of the a/2 edge. The dimers [Ni2(NH3)8]4+ are stabilized by hydrogen bonds between the cyanide ligands of the cluster unit and the hydrogen atoms of the ammonia molecules. Both compounds exhibit a weak antiferromagnetic coupling within the [Ni2(NH3)8]4+ dimer entities at low temperatures together with a paramagnetic behavior originating from the cations of the octahedral [{Ni(NH3)6}]2+ complexes.

From isolated to 2D coordination polymers based on 6-aminonicotinate and 3d-metal ions: towards field-induced single-ion-magnets

We report herein the synthesis and structural and chemical characterization of six new compounds consisting of 6-aminonicotinate (6ani) ligands and first-row transition metal ions, namely, [Mn2(μ-6ani)2(H2O)8](6ani)2 (1), [Co(6ani)(bipy)2(H2O)3](6ani)·5H2O (2), [M(μ-6ani)(6ani)(H2O)3]·2H2O [MII = Co (3), Ni (4)], and [M(μ-6ani)2]·H2O [MII = Co (5), Cu (6)] (where bipy = 4,4′-bipyridine). Compounds 1 and 2 consist of isolated dimeric and monomeric entities held together by supramolecular interactions governed by 6ani free anions. The rigid and low symmetry of 6ani ligands, in addition to their coordination as terminal and bridging ligands to octahedral metal geometries, gives rise to chiral 1D chains of compounds 3 and 4. 2D sql layers are formed (5 and 6) when 6ani ligands act as ligands bridging the metal ions, which precludes the presence of water molecules in the framework. Despite the wide structural diversity observed, all architectures share the occurrence of magnetically isolated 3d metal ions, given the poor exchange achieved through 6ani bridges, as confirmed by dc susceptibility measurements and DFT calculations. Dynamic ac susceptibility measurements reveal best-in-class field-induced slow magnetic relaxation behaviour in Co-based compounds with easy-plane magnetic anisotropy. The effective energy barriers (Ueff) of 39.6 K and 18.7 K for 3 and 5, respectively, estimated using the Arrhenius law are remarkably high among CoII-SIM coordination polymers reported so far.

Supramolecular extended systems based on discrete paddle-wheel shaped metal–adeninate entities

The present work deals with the design and construction of supramolecular extended systems built up from paddle-wheel shaped metal–adeninate entities in which the deprotonation of the adenine affords a neutral [Cu2(μ-ade-κN3:κN9)4(H2O)2] (ade: adeninate anion) that would avoid the presence of counterions in the channels of the generated supramolecular architecture as happens for the cationic [Cu2(μ-Hade)4(X)2]2+ (Hade: adenine) entity. This strategy allows us to obtain a new compound of formula 3[Cu2(μ-ade-κN3:κN9)4(H2O)2]·2{(NHEt3)2(SO4)}·10H2O·2CH3OH (1) in which the assembly of the neutral dimeric entities gives rise to an open 3D supramolecular architecture with a 45% of void volume. However, such a great available space allows its interpenetration by a second, although different, network of the same neutral [Cu2(μ-ade-κN3:κN9)4(H2O)2] entities assembled into 1D linear chains. The remaining available space within the channels is occupied by triethylammonium cations, sulphate anions, crystallization water and methanol molecules. The resulting crystal structure has been rationalized in terms of the rigidity of the building block, the predictability and rigidity of the synthons and the arrangement of these synthons around the metal–nucleobase discrete entity. The thermal and magnetic characterization of the compound has been also accomplished.

Bis(benzyl-tri-methyl-ammonium) bis-[(4SR,12SR,18RS,26RS)-4,18,26-trihy-droxy-12-oxido-13,17-dioxahepta-cyclo-[14.10.0.0(3,14).0(4,12).0(6,11).0(18,26).0(19,24)]hexa-cosa-1,3(14),6,8,10,15,19,21,23-nona-ene-5,25-dione] sesquihydrate: dimeric structure formation via [O-H-O](-) negative charge-assisted hydrogen bonds (-CAHB) with benzyl-tri-methyl-ammonium counter-ions.

The reaction between bis-ninhydrin resorcinol and benzyl-tri-methyl-ammonium fluoride in ethanol has produced the title compound, 2C10H16N(+)·2C24H13O8 (-)·1.5H2O, which contains a unique centrosymmetric supra-molecular dimeric entity, where two deprotonated ligands are held together via two strong and short [O⋯O = 2.4395 (13) Å] [O-H-O](-) bonds of the type negative charge-assisted hydrogen bonds (-CAHB). The central aromatic rings of the ligands create parallel-displaced π-π stacking at an inter-planar distance of 3.381 (1) Å, which helps stabilize the dimer. In the crystal, two symmetry-related solvent water mol-ecules with a site occupancy of 0.75 are attached to the carbonyl groups of the dimer by weaker O-H⋯O hydrogen bonds, forming chains along [101].

Selective recognition of fluoride salts by vasarenes: a key role of a self-assembled in situ dimeric entity via an exceptionally short [O-H-O](-) H-bond.

A self-assembled supramolecular dimeric entity via an exceptionally short (2.404 Å) and strong (22.9 kcal mol(-1)) [O-H-O](-) hydrogen bond is the key to the special reactivity of vasarenes with fluoride salts. Vasarene is a self-assembled, vase-shaped compound, obtained by the reaction between ninhydrin and phloroglucinol. Analogous compounds are prepared by replacing the phloroglucinol with other polyhydroxy aromatics. Vasarenes show special affinity towards compounds of the type M(+)F(-), where M being a large monovalent cation, producing ion-pair-vasarene adducts. The first step in the proposed mechanism is the dissociation of the M(+)F(-) salt releasing F(-) to the solution, which may provide an explanation as to why only MF salts, which include large monovalent cations, undergo this reaction. From a practical point of view, the ease of their preparation and their special affinity towards fluoride salts make vasarenes potential means for salt separation. The readily formed dimeric structure with the very short [O-H-O](-) negative charge-assisted H-bond (-CAHB) can also be further used as a model in theoretical studies of such systems and understanding their role in biological processes.

Crystal structure of 4-{2-[4-(di-methyl-amino)-phen-yl]diazen-1-yl}-1-methyl-pyridinium iodide.

The mol­ecular geometry of the ionic title compound, C14H17N4 +·I− or DAZOP+·I−, is essentially featureless. Regarding the crystal structure, in addition to the obvious cation–anion Coulombic inter­actions, the packing is mostly directed by non-covalent inter­actions involving both ring systems, as well as the iodide anion. It consists of cationic mol­ecules aligned along [101] and disposed in an anti­parallel fashion while linked into π-bonded dimeric entities by a stacking contact involving symmetry-related phenyl rings, with a centroid–centroid distance of 3.468 (3) Å and a slippage of 0.951 Å. The dimers are, in addition, sustained by a number of C—H⋯I and I⋯π (I⋯centroid = 3.876 Å) inter­actions involving the anion. Finally, inter­dimeric contacts are of the C—H⋯I and C—H⋯π types.

An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts.

In the title compound, bis(μ-1,1-dioxo-1,2-benzothiazole-3-thiolato)-κ(3)N,S:S;κ(3)S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-κ(2)N,S)(ethanol-κO)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thiosaccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presnts two `semicoordination' contacts, one from a pendant ethanol solvent molecule and a second one from an S atom of a centrosymmetrically related molecule. This latter interaction complements two π-π interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of π-π interaction, generating chains along [111]. Two ethanol molecules, one of them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.

FT-IR and FT-Raman spectra, normal coordinate analysis and ab initio computations of Trimesic acid

The FT-IR and FT-Raman spectra have been recorded of Trimesic acid (1,3,5-benzenetricarboxylic acid, H3BTC). The molecular structure, conformational stability, geometry optimization, vibrational frequencies have been investigated. The total energy calculations of H3BTC were tried for various possible conformers. The spectra were interpreted with the aid of normal coordinate analysis based on ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) methods and 6-31+G(d,p) basis set level and was scaled using scale factors yielding good agreement between observed and calculated frequencies. Vibrational assignments and Natural bonding orbital (NBO) calculations are performed on the stable monomer of H3BTC using the same level of theory. Intramolecular hydrogen bond exists via COOH group gives the evidence for the formation of dimer entities in the title molecule. UV–VIS spectral analyses of H3BTC have been researched by theoretical calculations. In order to understand electronic transitions of the compound, TD-DFT calculations on electronic absorption spectra in gas phase and solvent (DMSO and Chloroform) were performed. The calculated frontier orbital energies, absorption wavelengths (λ), oscillator strengths (ƒ) and excitation energies (E) for gas phase and solvent (DMSO and Chloroform) are also illustrated. The statistical thermodynamic functions were obtained for the range of temperature 100−1000K. Reliable vibrational modes associated with H3BTC are made on the basis of total energy distribution (TED) results obtained from scaled quantum mechanical (SQM) method.