![Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5933/TOC-Subject-Sample-2021-Engineering-Tech.jpg"})
Abstract
Vibrational spectra of (S)‐(+)‐4‐(1‐methylheptyloxy)biphenyl 4‐pentylphenylthiobenzoate (MHOBS5) were calculated using the density functional theory method, with two different basis sets, the 6‐31G* and the 6‐31+G*. The force fields were scaled using the scaled quantum‐mechanical force field (SQM) procedure. Various sets of scaling factors for the SQM procedure are discussed. Results of simulations were used to analyse the experimental data obtained from infrared and Raman experiments for MHOBS5 and the homologous MHOBS4.
Acknowledgments
The authors would like to thank Prof. P. Pulay for his program for SQM calculations. R.K. thanks Dr J. Baker for fruitful discussions. This work was partly supported by The Committee for Scientific Research (KBN) under Grant No. 2P03B 07025. The R.K. predoctoral appointment at Trinity College Dublin is funded by the EU Sampa project (HPRN‐CT‐2002‐00202). Laboratory facilities in Dublin are funded by SFI (02/IN.1/I031). K.M. postdoctoral fellowship was funded by the EU LCDD network project (HPRN‐CT‐2000‐00014).