Vibrational dynamics (IR, Raman, NRVS) and a DFT study of a new antitumor tetranuclearstannoxane cluster, Sn(iv)-oxo-{di-o-vanillin} dimethyl dichloride

Abstract

The vibrational dynamics of a newly synthesized tetrastannoxane was characterized with a combination of experimental (Raman, IR and tin-based nuclear resonance vibrational spectroscopy) and computational (DFT/B3LYP) methods, with an emphasis on the vibrations of the tin sites. The cytotoxic activity revealed a significant regression selectively against the human pancreatic cell lines.

Coumarin centered copper(ii) complex with appended-imidazole as cancer chemotherapeutic agents against lung cancer: molecular insight via DFT-based vibrational analysis

“…DFT results revealed the several types of metal-assisted vibrations (a) doming modes (b) out-of-plane and (c) in-plane vibrations. Doming mode 51 is a specic type out-of-plane mode which appears below 150 cm À1 (it involves relative translation of the Cu nuclei perpendicular to its mean plane, counterbalanced by motion of other O, N-donor ligand moiety in the opposite direction) that could helpful in the destabilizing the structure and functioning of the bio-macro-molecules viz., DNA, RNA, enzymes and proteins. The experimental and simulated IR ( Fig.…”