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Dergiler / Cumhuriyet Science Journal / 2021 / Cilt: 42 - Sayı: 1

Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes

Zinet ZAİM
Duran KARAKAŞ
Sayfa
45–59
Yayın Tarihi
2022-10-12
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Metal-carbyne bond dissociation energies of complex (1) and complex (2) were calculated as 955 and 912 K, respectively.

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Amaç & Hipotez:The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by quantum chemical calculations.
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Temel Bulgular & Veri:The carbyne complexes were optimized at B3LYP/LANL2DZ/6-31G(d) level.
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Sonuç & Katkı:Metal-carbyne bond dissociation energies of complex (1) and complex (2) were calculated as 955 and 912 K, respectively.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri

Abstract

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by quantum chemical calculations. The carbyne complexes were optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra and NMR spectra were computationally obtained. Environment geometry of the molybdenum atom was predicted to be distorted octahedral. Mulliken atomic charges, molecular electrostatic potential maps, molecular orbital energy diagrams and frontier orbital contour diagrams were calculated and interpreted to estimate the electronic properties of the complexes. In order to predict the molecular properties of complexes, some electronic structure descriptors were calculated and discussed. The thermal stability of the complexes was investigated. Thermochemical parameters of the complexes were found to increase with increasing temperature. Metal-carbyne bond dissociation energies of complex (1) and complex (2) were calculated as 955 and 912 K, respectively.

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Bu Makaleye Atıf Yap

ZAİM, Z., KARAKAŞ, D. (2022). Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes. Cumhuriyet Science Journal, Cilt: 42 - Sayı: 1, 45–59. https://ajindex.com/articles/477596

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Kaynakça (11)

  1. Fischer E. O., Kreis G., Kreiter C. G., Müller J., Huttner G., Lorenz H., trans Halogeno [alkyl(aryl)carbyne] tetracarbonyl Complexes of Chromium, Molybdenum and Tungsten, A New Class of Compounds Having a Transition Metal Carbon Triple Bond, Angewandte Chemie International Edition in English, 12(7) (1973) 564-565
  2. Wu X., Daniliuc C.G., Hrib C.G., Tamm M., Phosphoraneiminato tungsten alkylidyne complexes as highly efficient alkyne metathesis catalysts, Journal of Organometallic Chemistry, 696(25) (2011) 4147-4151
  3. Lysenko S., Daniliuc C. G., Jones P. G., Tamm M., Tungsten alkylidyne complexes with ancillary imidazolin-2-iminato and imidazolidin-2-iminato ligands and their use in catalytic alkyne metathesis, Journal of Organometallic Chemistry, 744 (2013) 7-14
  4. Fey N., Orpen A. G., Harvey J. N., Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus (III)-donor ligands and the metal– phosphorus bond, Coordination Chemistry Reviews, 253(5-6) (2009) 704-722
  5. Snelders D. J., Van Koten G., Klein Gebbink R. J., Steric, electronic, and secondary effects on the coordination chemistry of ionic phosphine ligands and the catalytic behavior of their metal complexes, Chemistry–A European Journal, 17(1) (2011) 42-57
  6. Díez-González S., Nolan S. P., Stereo electronic parameters associated with N-heterocyclic carbene (NHC) ligands: a quest for understanding, Coordination Chemistry Reviews, 251(5-6) (2007) 874-883
  7. Peris E., Smart N-heterocyclic carbene ligands in catalysis, Chemical Reviews, 118(19) (2017) 9988-10031
  8. Kim H. P., Angelici R. J., Transition metal complexes with terminal carbyne ligands, In Advances In Organometallic Chemistry, 27 (1987) 51-111
  9. Hart I. J., Hill A. F., Stone F. G. A., Synthesis of alkynylmethylidyne molybdenum and-tungsten complexes and their reactions with octacarbonyldicobalt and hexacarbonylbis (g- cyclopentadienyl) dimolybdenum, J. Chem. Soc. Dalton Trans, (1989) 2261-2267
  10. McDermott G. A., Dorries A. M., Mayr A., Synthesis of carbyne complexes of chromium, molybdenum, and tungsten by formal oxide abstraction from acyl ligands, Organometallics, 6(5) (1987) 925-931
  11. Dossett S. J., Hill A. F., Jeffery J. C., Marken F., Sherwood P., Stone F. G. A., Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 79. Synthesis and reactions of the alkylidynemetal complexes [M([triple bond, length half m-dash]CR)(CO)2(η- C5H5)] (