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Pyridylbenzimidazole based Re(i)(CO)₃ complexes: antimicrobial activity, spectroscopic and density functional theory calculations.

ABSTRACT: fac-[ReBr(CO)₃(L^1,2)] L¹ = 1-ethyl-2-(pyridin-2-yl)benzimidazole (1) and L² = 1-[(pyridin-2-yl) benzimidazole]-propyl-sulfonic acid (2), fac-[Re₂Br₂(CO)₆L³] (3) L³ = 1,1'-(hexane-1,6-diyl)bis[2-(pyridin-2-yl)1H-benzimidazole] and fac-[ReBr(CO)₃(L^4,5-κ²N¹N²)] (L⁴ = 2,6-bis(benzimidazol-2'-yl)pyridine (4) and L⁵ = 2,6-bis(1-ethyl-benzimidazol-2'-yl)pyridine (5) were synthesized and fully characterized using different spectrocopic and analytical tools. The spectrocopic data showed coordination of L^1-3 to fac-ReBr(CO)₃ via the benzimidazole and pyridine N-atoms. For 4 and 5, the absence of a two-fold axis of symmetry for L^4,5 in the ¹H NMR spectra reflect the κ²N¹,N² mode of coordination. The electronic properties of 1-5 were investigated by time-dependent density functional theory calculations in the singlet and triplet states. The ligands and their Re(i) complexes were assessed for their potential antimicrobial activity. Compound 5 was screened against non-malignant cell line (noncancerous human embryonic kidney cell line (HEK293)) as well as evaluated for its blood compatibility.

SUBMITTER: Mansour AM

PROVIDER: S-EPMC9064247 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Pyridylbenzimidazole based Re(i)(CO)3 complexes: antimicrobial activity, spectroscopic and density functional theory calculations.

Mansour Ahmed M AM

RSC advances 20190514 26

fac-[ReBr(CO)3(L1,2)] L1 = 1-ethyl-2-(pyridin-2-yl)benzimidazole (1) and L2 = 1-[(pyridin-2-yl) benzimidazole]-propyl-sulfonic acid (2), fac-[Re2Br2(CO)6L3] (3) L3 = 1,1'-(hexane-1,6-diyl)bis[2-(pyridin-2-yl)1H-benzimidazole] and fac-[ReBr(CO)3(L4,5-κ2N1N2)] (L4 = 2,6-bis(benzimidazol-2'-yl)pyridine (4) an ...[more]

PMID: 35516293

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Project description:Raman scattering has been employed to study in detail the concentration dependence of the vibrational modes for hexamethylenetetramine (HMTA) aqueous solutions. The formation of protonated and/or aggregated species has been clarified by comparing the experimental with the theoretically predicted vibrational spectra by means of quantum mechanical calculations. The analysis has shown that the vibrational modes of the solutions arise from a contribution of the vibrational modes of the HMTA self-aggregates and hetero-aggregates of HMTA with water molecules that are formed in the low- and intermediate-concentration regions, respectively. The protonation of HMTA is ruled out due to the large differences between the experimental and the theoretically calculated spectra of the protonated molecules of HTMA in the fingerprint region. In the low-concentration solutions, the hetero-aggregation reaction of HMTA with water is the dominant mechanism, while at higher concentrations, a self-aggregation mechanism occurs. Ultrasonic absorption and velocity measurements were carried out for hexamethylenetetramine aqueous solutions. The acoustic spectra reveal the presence of only one single Debye-type relaxation process that is assigned to the aggregation mechanism of HMTA. The sound absorption data follow two different dependencies on the HMTA mole fraction. The crossover 0.018 mole fraction signifies two separate regions with distinct structural characteristics. The relaxation mechanism observed in dilute solutions was attributed to hetero-association of HMTA with water molecules, while at higher concentrations, the observed relaxation process was assigned to the self-association reaction of HMTA molecules. This structural transformation is also reflected in several physicochemical properties of the system, including the kinematic viscosity, the mass density, the sound speed and the adiabatic compressibility of the HMTA aqueous solutions. The combination of vibrational and acoustic spectroscopies with molecular orbital calculations allowed us to disentangle the underlying processes and to elucidate the observed relaxation mechanism in the HMTA aqueous solutions.

Dataset Information

Pyridylbenzimidazole based Re(i)(CO)₃ complexes: antimicrobial activity, spectroscopic and density functional theory calculations.

Publications

Pyridylbenzimidazole based Re(i)(CO)<sub>3</sub> complexes: antimicrobial activity, spectroscopic and density functional theory calculations.

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