Synthesis, Crystal Structure and DFT Study of a Dinuclear Cu 1 Complex With (E)-2-Benzylidene-N-Methylhydrazinecarbothioamide: Role of Halogen-Hydrogen Bonds in Copper-Copper Bridge Bonding

POLYH-D-20-00722

18 Pages Posted: 1 Jul 2020

See all articles by Lobana

Lobana

Guru Nanak Dev University (GNDU)

Sharma

affiliation not provided to SSRN

Kim

affiliation not provided to SSRN

Akitsu

affiliation not provided to SSRN

Abstract

An equimolar reaction of copper(I) chloride with the (E)-2-benzylidene-N-methylhydrazine -carbothioamide (btscH-N 1 HMe) thio-ligand in acetonitrile followed by the addition of one  mole of  triphenyl phosphine(Ph 3 P) gave crystals of empirical composition, {CuCl(Ph 3 P)(btscH-N 1 HMe)}. The infrared spectroscopy, 1 H-NMR spectroscopy and single crystal x-ray crystallography revealed the formation of the di-nuclear compound, [Cu 2 (m-Cl) 2 (Ph 3 P) 2 (k 1 S-btscH-N 1 HMe) 2 ] 1 . Crystal Data : M, C 54 H 52 Cl 2 Cu 2 N 6 P 2 S 2 ; crystal system, triclinic;  space group, Pī;  a, 10.98950(10); b, 11.03070(10); c, 12.0049(2) Å; a,104.4680(10);  b, 92.4550(10); g, 113.6630(10).°  Intermolecular H-bonding between dimeric units led to the formation of a H-bonded polymer. DFT calculations on complexes of copper(I) halides with model thiosemicarbazone {H 2 C 2 =N 3 -N(H)-C(=S)-N 1 HMe} and PH 3 as a co-ligand revealed the formation of halogen-bridged or sulfur-bridged dinuclear complexes without or with halogen - solvent / water hydrogen bonding. Some interesting conclusions are inferred based on experimental-theoretical correlations.

Suggested Citation

Lobana, Tarlok S. and Sharma and Kim and Akitsu, Synthesis, Crystal Structure and DFT Study of a Dinuclear Cu 1 Complex With (E)-2-Benzylidene-N-Methylhydrazinecarbothioamide: Role of Halogen-Hydrogen Bonds in Copper-Copper Bridge Bonding. POLYH-D-20-00722, Available at SSRN: https://ssrn.com/abstract=3639525

Tarlok S. Lobana (Contact Author)

Guru Nanak Dev University (GNDU) ( email )

GT ROAD Amritsar
GT, ROAD AMRITSAR
Amritsar, Punjab 143005
India

Sharma

affiliation not provided to SSRN

No Address Available

Kim

affiliation not provided to SSRN

No Address Available

Akitsu

affiliation not provided to SSRN

No Address Available

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