Year 2021, Volume 42 , Issue 1, Pages 45 - 59 2021-03-29

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 [1] , Duran KARAKAŞ [2]

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.
Carbyne complex, Computational research, Spectroscopic analysis, Molecular properties, Thermochemical stability
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Primary Language en
Subjects Chemistry, Multidisciplinary
Journal Section Natural Sciences

Orcid: 0000-0000-0000-0000
Author: Zinet ZAİM
Institution: Sivas Cumhuriyet Üniversitesi
Country: Turkey

Orcid: 0000-0002-6770-3726
Author: Duran KARAKAŞ (Primary Author)
Institution: Sivas cumhuriyet university
Country: Turkey

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).

Application Date : November 16, 2020
Acceptance Date : February 12, 2021
Publication Date : March 29, 2021

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 . DOI: 10.17776/csj.826772