Investigation of structural and biological properties of N-heterocyclic carbene silver(I) and palladium(II) complexes

SAYIN K.

JOURNAL OF COORDINATION CHEMISTRY, cilt.71, sa.20, ss.3292-3303, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 71 Sayı: 20
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1080/00958972.2018.1511050
  • Dergi Adı: JOURNAL OF COORDINATION CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.3292-3303
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Computational investigations were done on bis(1-allyl-3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-benzyl-3-butyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-allyl-3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)dibromidepalladium(II), and bis(1-benzyl-3-butyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)dibromidepalladium(II) complexes. Related complexes were optimized at different six calculation levels which are HF/6-31G(LANL2DZ), HF/6-31G(d,p)(LANL2DZ), B3LYP/6-31G(LANL2DZ), B3LYP/6-31G(d,p)(LANL2DZ), M062X/6-31G(LANL2DZ) and M062X/6-31G(d,p)(LANL2DZ) levels in vacuo. IR and NMR spectrum are calculated and examined in detail. Energy diagram of molecular orbitals, contour diagram of frontier molecular orbitals, molecular electrostatic potential maps and the harmonic surface of related molecules are examined in detail. Finally, interactions between mentioned complexes and related proteins (1BNA, 1JNX, and 2ING) are investigated in detail. As a result, it is found that biological and anti-cancer properties of silver N-heterocyclic carbene complexes are higher than those of palladium complexes.