Naslov
Conformational analyses of bis(L-asparaginato)copper(II) in the gas phase and in aqueous solution

Autori
Marković, Marijana ; Ramek, Michael ; Mutapčić, Ilina ; Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
11th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC 2017, BOOK OF ABSTRACTS WITH SCIENTIFIC PROGRAM / Ochsenfeld, Christian - München : Ludwig-Maximilians-Universität (LMU) München, 2017, PO2-145

Skup
11th Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC 2017

Mjesto i datum
München, Njemačka, 27.08.2017. - 01.09.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper, amino acids, DFT, B3LYP, PCM, conformational analysis

Sažetak
We performed conformational analyses of bis(L-asparaginato)copper(II) [Cu(L-Asn)2] in the gas phase and in implicit simulated aqueous medium by using the density functional theory (DFT) method and the unrestricted B3LYP functional. One L-asparagine can bind to copper(II) via four donor atoms: amino nitrogen (Nam), carboxylato oxygen (O), the amide (–CONH2) group nitrogen and oxygen. By bidentate chelation of the donor atoms in an equatorial plane, a combination of ten coordination modes can be obtained in both, cis and trans configurations. The trans-Cu(L-Asn)2 conformers are generally energetically more stable than the cisconformers in both environments. Among the most stable gas phase and aqueous conformers, strong intra- and inter-residual hydrogen bonds between the amide group atoms and the O and/or Nam atoms (Figure 1) are formed. In this presentation we discuss how intra- and inter-residual intramolecular interactions as well as stereochemical effects influence the relative stability of the title complex conformers. Figure 1. The most stable DFT/B3LYP optimized geometries of Cu(L-Asn)2 in trans and cis configuration in the gas phase. The hydrogen bonds are indicated as black dashed lines. Funding: This work has been funded by the Croatian Science Foundation (Project Grant IP-2014-09-3500).

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA