The Conformers of Bromomethyl Dimethyl Fluorosilane Studied by Vibrational Spectroscopy and ab Initio Methods.

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

0009-2614/$ see front matter 2013 Elsevier B.V. All rights reserved. http://dx.doi.org/10.1016/j.cplett.2013.03.007 ⇑ Corresponding author. E-mail addresses: [email protected] (O.V. Boyarkin), [email protected] (J. Tennyson). Oleg V. Boyarkin , Maxim A. Koshelev , Oleg Aseev , Pavel Maksyutenko , Thomas R. Rizzo , Nikolay F. Zobov , Lorenzo Lodi , Jonathan Tennyson c,⇑, Oleg L. Polyansky...

Conformational preferences of alanine tripeptide in water, trifluoroethanol and dimethyl sulfoxide studied by vibrational spectroscopy

Alanine tripeptide is a good model molecule to analyze a conformational distribution of an unstructured peptide backbone, to study a competition between the intraand intermolecular hydrogen-bonding, as well as the favourable solvation conditions. In our work, we used three different spectroscopic techniques, the Raman and infrared (IR) spectroscopy, and the vibrational circular dichroism (VCD) ...

A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2 , HgBr2 , and HgBrCl

Near-equilibrium potential energy and dipole moment functions have been calculated for the linear mercury halide molecules HgCl2 , HgBr2 , and HgBrCl using highly correlated coupled cluster wave functions and large correlation consistent basis sets. After extrapolation to the complete basis set limit, additional corrections due to core-valence correlation and relativity were included in the fin...

Oxygen incorporation in Ti2AlC thin films studied by electron energy loss spectroscopy and ab initio calculations

Solid State Effects in 4,6-Dichloropyrimidine Studied by Cl-NQR Spectroscopy and ab initio Calculations

Pyrimidine and its derivatives belong to the compounds of key importance in organic chemistry. Many of the derivatives which show biological activity have been synthesised, with applications including antibiotics and antihypertensive agents. One of the well known pyrimidine derivatives, 4,6-dichloropirymidine (Fig. 1), was investigated using C1-NQR spectroscopy by Bray et al. [1,2] and Sastry e...