Historical development of the concept of electronegativity (EN) and its significance and
prospects for physical and structural chemistry are discussed. The current cutting-edge …

Model calculations are performed on the amide-I infrared (ir) bands of globular proteins by
assigning one oscillator with a transition dipole to each peptide group. Coupling between …

A comprehensive investigation on the intramolecular charge transfer (ICT) of an efficient π-
conjugated potential push–pull NLO chromophore, 4-[N, N-dimethylamino]-4′-nitro stilbene …

This paper reports and comments on the experimental values of\̄ ga e and\̄ ga r of more
than 650 molecules, where\̄ ga e and\̄ ga r are the mean values of the electronic …

The accurate study of the infrared spectra (both frequencies and intensities) of a large
number of molecules and the decodification of their intensities in terms of parameters …

The search for materials aimed at energy storage has prompted the synthesis of new
materials which were obtained by pyrolysis of aromatic precursors under controlled …

Abstract The NIR‐FT Raman, FT‐IR spectral and SERS analysis of potential NLO material, p‐
hydroxy acetophenone is carried out by density functional computations. The SHG efficiency …

The current volume is a single topic volume on the vibrational intensities in the infrared and
Raman spectra. Vibrational intensities in infrared and Raman spectra are important physical …

The amide I vibrational properties of a peptide–water complex in various intermolecular
configurations are analyzed theoretically to see whether a water molecule with a weak out-of …

In this work, we report a comparative analysis of the infrared and Raman spectra of octa (3-
hexylthiophene)(3HT) 8, trideca (3-hexylthiophene)(3HT) 13, and poly (3-hexylthiophene) …