Pregled bibliografske jedinice broj: 946564
Distortion potential for molecular mechanics calculation of plasticity of copper(II) coordination: An approximation
Distortion potential for molecular mechanics calculation of plasticity of copper(II) coordination: An approximation // Polyhedron, 10 (1991), 17; 2079-2081 doi:10.1016/s0277-5387(00)86036-2 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 946564 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Distortion potential for molecular mechanics calculation of plasticity of copper(II) coordination: An approximation
Autori
Sabolović, Jasmina ; Raos, Nenad ; Rasmussen, Kjeld
Izvornik
Polyhedron (0277-5387) 10
(1991), 17;
2079-2081
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
copper ; amino acids ; molecular mechanics model ; distortion potential
Sažetak
A new, simpler definition is proposed for the distortion coordinate β, defining the empirical potential which was introduced earlier (J. Sabolović and N. Raos, Polyhedron 1990, 9, 1277) in order to reproduce the shapes of distorted coordination polyhedra of tetracoordinated copper(II) complexes. A simpler definition of β, proposed in this communication, facilitates its implementation in the programme for conformational analysis. No significant difference in the structure parameters obtained with the old and the new expression for β was observed. The new function also has a slight advantage in reducing the computational time and accelerating the convergence.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
