TY - JOUR
T1 - Half-sandwich ruthenium–arene thiosemicarbazones complexes
T2 - Synthesis, characterization, biological evaluation and DFT calculations
AU - Dhariyal, Kavita
AU - Parveen, Shama
AU - Kumar, Saurabh
AU - Banerjee, Monisha
AU - Sharma, Princi
AU - Singh, Sudheer Kumar
AU - Singh, Ashok K.
N1 - Funding Information:
The authors are thankful to the Head, Department of Chemistry, University of Lucknow, Lucknow, for providing Laboratory facilities facility. Authors KD and AK are grateful for Centre of Excellence project-91/2021/2095/70-4-2021-4(17)/2021 and Department of chemistry, Lucknow University for providing financial assistance to carry out research work. SP and SK are grateful to CSIR (09/107(0399)/2018-EMR-I) and ICMR (File No. – 2017-3561/CMB/BMS) respectively for their research fellowships respectively. Authors also acknowledge cell culture facility at Molecular and Human Genetics Lab, Department of Zoology, University of Lucknow and Molecular Microbiology and Immunology Division, CSIR-Central Drug Research Institute, Lucknow, India, 226031 for providing support to carry out Biological Studies.
Funding Information:
The authors are thankful to the Head, Department of Chemistry, University of Lucknow, Lucknow, for providing Laboratory facilities facility. Authors KD and AK are grateful for Centre of Excellence project-91/2021/2095/70-4-2021-4(17)/2021 and Department of chemistry, Lucknow University for providing financial assistance to carry out research work. SP and SK are grateful to CSIR (09/107(0399)/2018-EMR-I) and ICMR (File No. – 2017-3561/CMB/BMS) respectively for their research fellowships respectively. Authors also acknowledge cell culture facility at Molecular and Human Genetics Lab, Department of Zoology, University of Lucknow and Molecular Microbiology and Immunology Division, CSIR-Central Drug Research Institute, Lucknow, India, 226031 for providing support to carry out Biological Studies.
Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/6
Y1 - 2023/6
N2 - Three new conformationally rigid half-sandwich organoruthenium(II) complexes having compositions [(η6–p-cymene)Ru(TLS)Cl]Cl (1), [(η6–p-cymene)Ru(TLSM)Cl]Cl (2) and [(η6-p-cymene)Ru(TLSN)Cl]Cl (3) have been synthesized by reacting [{(η6-p-cymene)RuCl}2(µ-Cl)2] with respective thiosemicarbazones-2-acetylpyridin-N(4)-phenylthiosemicarbazone (TLS), 2-acetylpyridineN(4)-methylthiosemicarbazone (TLSM) and 2-acetylpyridine-N(4)-thiosemicarbazone (TLSN). The newly synthesized complexes have been characterized by elemental analysis, UV–Vis, FT-IR and 1H and 13C NMR spectroscopy. The geometry optimizations for all three complexes confirmed the distorted tetrahedral piano-stool type geometry around Ru(II) which is further coordinated to azomethine nitrogen and thione sulphur centers. Apart from geometry optimizations, the Gibbs free energy calculations, frontier molecular orbital parameters, molecular electrostatic potential (MEP) values as well as the bond order have been computed for these complexes. Also, the newly synthesized complexes have been screened for their anti-mycobacterial and anticancer activities.
AB - Three new conformationally rigid half-sandwich organoruthenium(II) complexes having compositions [(η6–p-cymene)Ru(TLS)Cl]Cl (1), [(η6–p-cymene)Ru(TLSM)Cl]Cl (2) and [(η6-p-cymene)Ru(TLSN)Cl]Cl (3) have been synthesized by reacting [{(η6-p-cymene)RuCl}2(µ-Cl)2] with respective thiosemicarbazones-2-acetylpyridin-N(4)-phenylthiosemicarbazone (TLS), 2-acetylpyridineN(4)-methylthiosemicarbazone (TLSM) and 2-acetylpyridine-N(4)-thiosemicarbazone (TLSN). The newly synthesized complexes have been characterized by elemental analysis, UV–Vis, FT-IR and 1H and 13C NMR spectroscopy. The geometry optimizations for all three complexes confirmed the distorted tetrahedral piano-stool type geometry around Ru(II) which is further coordinated to azomethine nitrogen and thione sulphur centers. Apart from geometry optimizations, the Gibbs free energy calculations, frontier molecular orbital parameters, molecular electrostatic potential (MEP) values as well as the bond order have been computed for these complexes. Also, the newly synthesized complexes have been screened for their anti-mycobacterial and anticancer activities.
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U2 - 10.1016/j.inoche.2023.110678
DO - 10.1016/j.inoche.2023.110678
M3 - Article
AN - SCOPUS:85151889441
SN - 1387-7003
VL - 152
JO - Inorganic Chemistry Communications
JF - Inorganic Chemistry Communications
M1 - 110678
ER -