Naslov
New investigations of the guanine trichloro cuprate(II) complex crystal

Autori
Fabijanić, Ivana ; Matković-Čalogović, Dubravka ; Pilepić, Viktor ; Ivanišević, Irena ; Mohaček- Grošev, Vlasta ; Sanković, Krešimir

Izvornik
Journal of molecular structure (0022-2860) 1128 (2017); 317-324

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Guanine ; X-ray diffraction ; Raman spectroscopy ; IR spectroscopy ; DNA model system

Sažetak
Crystals of the guanine trichloro cuprate(II) complex, (HGua)2[Cu2Cl6]·2H2O (HGua = protonated guanine), were prepared and analysed by spectroscopic (IR, Raman) and computational methods. A new single-crystal X-ray diffraction analysis was conducted to obtain data with lower standard uncertainties than those in the previously published structure. Raman and IR spectroscopy and quantum-mechanical analysis gave us new insight into the vibrational states of the (HGua)2[Cu2Cl6]·2H2O crystal. The vibrational spectra of the crystal were assigned by performing a normal coordinate analysis for a free dimer with a centre of inversion as the only symmetry element. The stretching vibration observed at 279 cm−1 in the infrared spectrum corresponds to the N–Cu bond. The noncovalent interaction (NCI) plots and quantum theory of atoms in molecules (QTAIM) analysis of the electron density obtained from periodic DFT calculations elucidated the interactions that exist within the crystal structure. Closed-shell ionic attractions, as well as weak and medium strength hydrogen bonds, prevailed in the crystal packing.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA