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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

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Abstract

Metal carbonyl complexes, which have been known as effective catalysts since early days, find use in many fields both directly and indirectly. Although the use of metal carbonyl complexes as bio-probe and protein labeling agent due to their unique spectroscopic properties is known, metal carbonyls have recently been used as storage and transport carriers of carbon monoxide. These developments have motivated the synthesis of new metal carbonyl complexes. Despite the difficulties in obtaining prediction for the molecular properties of organometallic compounds, DFT-based calculation programs have been able to gain insight into the structural/electronic properties of inorganic and organic molecules.

In this study, structural, electronic, and reactivity properties of characterized molybdenum and tungsten carbonyl complexes with benzimidazole and imidazoline derivative ligands were investigated using DFT-based calculation program ORCA.

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Funding

Support of Scientific and Technological Research Council of Turkey (TÜBİTAK, Project No 112T320) is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Art and Science, Ordu University, 52200, Ordu, Turkey

    Elvan Üstün

  2. Department of Chemistry Faculty of Art and Science, İnönü University, 44280, Malatya, Turkey

    Serpil Demir Düşünceli & Ismail Özdemir

  3. Catalysis Research and Application Center, İnönü University, 44280, Malatya, Turkey

    Serpil Demir Düşünceli & Ismail Özdemir

Authors
  1. Elvan Üstün
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  2. Serpil Demir Düşünceli
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  3. Ismail Özdemir
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Correspondence to Elvan Üstün.

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Ethical statement

All procedures performed in studies involving human participants were in accordance with the ethical standards of the institutional and/or national research committee and with the 1964 Helsinki Declaration and its later amendments or comparable ethical standards. This article does not contain any studies with animals performed by any of the authors.

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Üstün, E., Düşünceli, S.D. & Özdemir, I. Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study. Struct Chem 30, 769–775 (2019). https://doi.org/10.1007/s11224-018-1231-0

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  • DOI: https://doi.org/10.1007/s11224-018-1231-0

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