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 Zaim; Duran Karakaş

doi:10.17776/csj.826772

EN

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

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.

Keywords

Supporting Institution

Sivas Cumhuriyet University, Scientific Research Unit

Project Number

F-580

Thanks

The authors are grateful for their support to the Sivas Cumhuriyet University, Scientific Research Unit (Project No: F-580).

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Zinet Zaim
Türkiye

Duran Karakaş ^*
0000-0002-6770-3726
Türkiye

Publication Date

March 29, 2021

Submission Date

November 16, 2020

Acceptance Date

February 12, 2021

Published in Issue

Year 2021 Volume: 42 Number: 1

DOI

https://doi.org/10.17776/csj.826772

IZ

https://izlik.org/JA56BE79LS

Cite

RIS / Bibtex

APA

Zaim, Z., & Karakaş, D. (2021). 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, 42(1), 45-59. https://doi.org/10.17776/csj.826772

Öz

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

Abstract

Keywords

Supporting Institution

Project Number

Thanks

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite