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New Investigations of the Guanine Trichloro Cuprate (II) Complex: (HGua)2[Cu2Cl6]·2H2O

Fabijanić, Ivana; Matković-Čalogović, Dubravka; Pilepić, Viktor; Ivanišević, Irena; Mohaček Grošev, Vlasta; Sanković, Krešimir (2017) New Investigations of the Guanine Trichloro Cuprate (II) Complex: (HGua)2[Cu2Cl6]·2H2O. Journal of Molecular Structure, 1128 . pp. 317-324. ISSN 0022-2860 (In Press)

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Crystals of (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 possessed by the previously published structure. Raman and IR spectroscopy and quantummechanical analysis have given 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 (HGua)2[Cu2Cl6]·2H2O with a center on inversion as the only symmetry element. The proximity of the copper atom to the guanine molecule causes the appearance of a covalent N-Cu bond with a corresponding stretching vibration observed at 279 cm-1 in the infrared spectrum of the crystal. The noncovalent interaction (NCI) plots and quantum theory of atoms in molecules (QTAIM) analysis of the electron density obtained from periodic DFT calculations gave us a firmer understanding of the character, strength and direction of the bonding interactions that exist within the crystal lattice. Closed-shell ionic attractions, as well as weak and medium strength hydrogen bonds, prevailed as bonding interactions in the crystal packing.

Item Type: Article
Uncontrolled Keywords: vibrational analysis; guanine; cuprate; DNA basis; X-ray structure; Raman; infrared
NATURAL SCIENCES > Physics > Atomic and Molecular Physics
NATURAL SCIENCES > Chemistry > Physical Chemistry
Divisions: Division of Materials Physics
Project titleProject leaderProject codeProject type
Depositing User: Vlasta Mohaček Grošev
Date Deposited: 05 Dec 2016 12:43
Last Modified: 05 Dec 2016 12:43
DOI: 10.1016/j.molstruc.2016.08.069

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