Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study

Üstün, Elvan; Düşünceli, Serpil Demir; Özdemır, İsmaıl

doi:10.1007/s11224-018-1231-0

Cited by 33 publications

(12 citation statements)

References 47 publications

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“…E LUMO can be also considered as a measurement of the electron capture ability of molecules. [78][79][80] Therefore, −E HOMO of a molecule is defined as its ionization potential (IP), while −E LUMO is defined as its electron affinity (EA). [81,82] It was determined from obtained results by using density functional theorybased calculation methods that the ligand with the highest IP and EA was 1b.…”

Section: Theoretical Analysismentioning

confidence: 99%

Cyanopropyl functionalized benzimidazolium salts and their silver N‐heterocyclic carbene complexes: Synthesis, antimicrobial activity, and theoretical analysis

Türker

Üstün

Günal

et al. 2022

Archiv der Pharmazie

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The reaction of N-substituted benzimidazole with 4-bromobutyronitrile gives the corresponding benzimidazolium salts as N-heterocyclic carbene (NHC) precursors. Silver(I) carbene complexes are synthesized by the reaction of the corresponding benzimidazolium salts with Ag 2 O in dichloromethane. These new NHC precursors and Ag-NHC complexes were characterized by spectroscopy techniques and also screened for their antibacterial activities against the standard bacterial strains Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii, Klebsiella pneumoniae, Staphylococcus aureus, methicillin-resistant Staphylococcus aureus, and Enterococcus faecalis, and the standard fungal strains Candida albicans and Candida glabrata, and promising results were achieved. The compounds were also analyzed by density functional theory (DFT)/time-dependent DFT and docking methods.

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Section: Theoretical Analysismentioning

confidence: 99%

Cyanopropyl functionalized benzimidazolium salts and their silver N‐heterocyclic carbene complexes: Synthesis, antimicrobial activity, and theoretical analysis

Türker

Üstün

Günal

et al. 2022

Archiv der Pharmazie

Self Cite

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Section: Resultsmentioning

confidence: 91%

“…The frontier molecular orbitals and their counterpart energies in molecular systems have been used extensively to elucidate the chemical reactivity behavior and kinetic stability of the organic [54][55] and inorganic compounds. [56][57] Table 4 shows that, with the transition from the gas phase to the solvent phase, the increase in the HOMO energy and especially the lowering of the LUMO energy have resulted in a smaller for the energy gap value for all conformers and theory levels. Thus, it can be concluded that the polar simulation environment makes all conformers more kinetically stable relative to the gas phase.…”

Section: Fmo Energy Analysis and Mep Diagramsmentioning

confidence: 99%

A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

Uludag

Serdaroğlu

2019

ChemistrySelect

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In this study, (±)‐1,2‐Dehydroaspidospermidine was analyzed by elemental analysis, 1H and 13C NMR, and FT‐IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral properties of this compound, we used the potential energy surface (PES) scan by the B3LYP/6‐31G(d,p) hybrid functional to determine the stable structures of the (±)‐1,2‐Dehydroaspidospermidine. Thus, three stable conformations of the compound were used in all of the electronic and spectroscopic simulations performed by the M06‐2X, G96LYP, and B3LYP functionals at the 6–311++G(d,p) basis set in a vacuum and chloroform. After the observed and simulated FT‐IR and NMR data were compared, the second order perturbative theory in the NBO (Natural Bond Orbital) basis was used to interpret the critical donor‐acceptor interactions; the dominant contribution to the lowering of the second order energy for all conformers was the π→ π* and σ→ π* interactions. Also, we used both NLO (Non Linear Optic) and FMO (Frontier Molecular Orbital) analyses to investigate the non‐linear optical property and the biochemical reactivity of the compound. The results of this work demonstrated that the compound has an available non‐linear optical property (β=6.62 x 10−30 esu) that can be used in optoelectronic technology, and, besides, it has biological activity because of its strong intramolecular interactions.

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“…DFT‐based calculations are supplying beneficial information for structure/property evaluations of organic and inorganic molecules (Roy et al, 1998; Üstün et al, 2019). HOMO and LUMO energies are utilized for calculating the electron affinity, ionization potential, and electronegativity of the molecules.…”

Section: Methodsmentioning

confidence: 99%

Silver(I)‐N‐heterocyclic carbene complexes challenge cancer; evaluation of their anticancer properties and in silico studies

Şahin‐Bölükbaşı

Cantürk-Kılıçkaya

Kılıçkaya

2021

Drug Development Research

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Because of the continuous need for efficient therapeutic agents against various kinds of cancers and infectious diseases, the pharmaceutical industry has to find new candidates and strategies to develop novel and efficient drugs. They increasingly use computational tools in R&D stages for screening extensive sets of drug candidates before starting pre‐clinical and clinical trials. N‐Heterocyclic carbenes (NHCs) can be evaluated as good drug candidates because they offer both anti‐cancer and anti‐inflammatory features with their general low‐toxicity profiles. To date, different kinds of NHCs (Cu, Co, Ni, Au, Ag, Ru, etc.) have been synthesized and their therapeutic uses has been shown. Here, we have reviewed the recent studies focused on Ag(I)‐NHC complexes and their anti‐cancer activities. Also, existing examples of the usage of density functional theory and structure–activity relationship have been evaluated.

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Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study

Cited by 33 publications

References 47 publications

Cyanopropyl functionalized benzimidazolium salts and their silver N‐heterocyclic carbene complexes: Synthesis, antimicrobial activity, and theoretical analysis

Cyanopropyl functionalized benzimidazolium salts and their silver N‐heterocyclic carbene complexes: Synthesis, antimicrobial activity, and theoretical analysis

A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

Silver(I)‐N‐heterocyclic carbene complexes challenge cancer; evaluation of their anticancer properties and in silico studies

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