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Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids

Nenad Raos ; Institute for Medical Research and Occupational Health, Ksaverska c. 2, P. O. Box 291, 10001 Zagreb, Croatia
Lora Žuža-Mak ; Institute for Medical Research and Occupational Health, Ksaverska c. 2, P. O. Box 291, 10001 Zagreb, Croatia

Puni tekst: engleski, pdf (164 KB) str. 909-925 preuzimanja: 214* citiraj
APA 6th Edition
Raos, N. i Žuža-Mak, L. (2002). Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids. Croatica Chemica Acta, 75 (4), 909-925. Preuzeto s https://hrcak.srce.hr/131753
MLA 8th Edition
Raos, Nenad i Lora Žuža-Mak. "Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids." Croatica Chemica Acta, vol. 75, br. 4, 2002, str. 909-925. https://hrcak.srce.hr/131753. Citirano 30.11.2021.
Chicago 17th Edition
Raos, Nenad i Lora Žuža-Mak. "Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids." Croatica Chemica Acta 75, br. 4 (2002): 909-925. https://hrcak.srce.hr/131753
Harvard
Raos, N., i Žuža-Mak, L. (2002). 'Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids', Croatica Chemica Acta, 75(4), str. 909-925. Preuzeto s: https://hrcak.srce.hr/131753 (Datum pristupa: 30.11.2021.)
Vancouver
Raos N, Žuža-Mak L. Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids. Croatica Chemica Acta [Internet]. 2002 [pristupljeno 30.11.2021.];75(4):909-925. Dostupno na: https://hrcak.srce.hr/131753
IEEE
N. Raos i L. Žuža-Mak, "Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids", Croatica Chemica Acta, vol.75, br. 4, str. 909-925, 2002. [Online]. Dostupno na: https://hrcak.srce.hr/131753. [Citirano: 30.11.2021.]

Sažetak
The overlapping spheres (OS) method, based on minimization of the overlapping volume of the Central sphere and the van der Waals volumes of neighbouring atoms, was applied to copper(II) mono-and bis-complexes with 1 -[N-(tertbutoxycarbonyl)amino]-2-hydroxy-methylcyclopropane-1-carboxylic acid, N-Boc-ACC-OH, in the quest for low-energy conformations. The Central sphere was situated in the geometrical centre of one kind of molecular fragments in the case of mono-complexes, and three kinds of molecular fragments in the case of bis-complexes; the radius of the sphere varied from 0.3 to 0.6 nm. Altogether 168 and 112 conformations of (SS)-and (SR)-isomers of mono-complex were obtained, respectively. The conformation with the lowest energy, obtained by the OS method, had the energy only 0.8 kJ mol-1 higher than the global minimum. By applying the OS method to bis-complexes of N-Boc-ACC-OH, a drop in the conformational energy up to 60 kJ mol-1 was achieved in one cycle of optimization.

Ključne riječi
copper(II) complexes; amino acids; 1-aminocyclopropane-1-carboxylic acid; overlapping spheres; conformational analysis; global optimization

Hrčak ID: 131753

URI
https://hrcak.srce.hr/131753

Posjeta: 377 *