J. Appl. Cryst.の発刊に際して

Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

Because of its fundamental importance in many branches of science, hydrogen bonding is a subject of intense contemporary research interest. The physical and chemical properties of hydrogen bonds in the ground state have been widely studied both experimentally and theoretically by chemists, physicists, and biologists. However, hydrogen bonding in the electronic excited state, which plays an important role in many photophysical processes and photochemical reactions, has scarcely been investigated.Upon electronic excitation of hydrogen-bonded systems by light, the hydrogen donor and acceptor molecules must reorganize in the electronic excited state because of the significant charge distribution difference between the different electronic states. The electronic excited-state hydrogen-bonding dynamics, which are predominantly determined by the vibrational motions of the hydrogen donor and acceptor groups, generally occur on ultrafast time scales of hundreds of femtoseconds. As a result, state-of-the-art femtos...

/pdf/hydrogen-bonding-in-the-electronic-excited-state-1wj02r16hb.pdf

Hydrogen Bonding in the Electronic Excited State

Metakaolin as cementitious material: History, scours, production and composition – A comprehensive overview

The role of clays, clay minerals and clay-based materials for nitrate removal from water systems: A review

Synthesis and characterization of ZnO nanorice decorated TiO2 nanotubes for enhanced photocatalytic activity

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

Synthesis, surface properties, crystal structure and dye sensitized solar cell performance of TiO2 nanotube arrays anodized under different voltages

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-bromo-2'-deoxyuridine.

In the present work, the experimental and the theoretical vibrational spectra of trifluorothymine were investigated. The FT-IR (400–4000 cm−1) and μ-Raman spectra (100–4000 cm−1) of trifluorothymine in the solid phase were recorded. The geometric parameters (bond lengths and bond angles) and vibrational frequencies of the title molecule in the ground state were calculated using ab initio Hartree–Fock (HF) method and density functional theory (B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with results found in the literature. Vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of trifluorothymine was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular N–H⋯O hydrogen bonds.

Çağrı Çırak

Papers

Synthesis and characterization of ZnO nanorice decorated TiO2 nanotubes for enhanced photocatalytic activity

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

Synthesis, surface properties, crystal structure and dye sensitized solar cell performance of TiO2 nanotube arrays anodized under different voltages

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-bromo-2'-deoxyuridine.

Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent.