Browsing by Author "IQRA SHARIF"

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    Theoretically computed ir and raman spectra of cyclohexane and some derivatives using gamess
    (UMT, Lhr, 2018) IQRA SHARIF
    Infrared (IR) and Raman spectra of cyclohexane (C6H12) and some of its derivatives of group IVA members i.e. silacyclohexane (C5H12Si), germacyclohexane (C5H12Ge) and stannacyclohexane (C5H12Sn) have been determined theoretically using two different software GAMESS and Gaussian 09. Density Functional Theory (DFT) approach was used for the theoretical infrared and Raman spectra of all the mentioned molecules. For the Infrared and Raman spectra of cyclohexane and silacyclohexane DFT computations, using 3-21G, 6-31G(d,p) basis sets with B3LYP level of theory were performed using GAMESS (U.S 2017). Similarly in Gaussian 09, Def2-TZVP basis set with B3LYP level of theory was used. The results of theoretical infrared spectra of cyclohexane and silacyclohexane have been compared with experimental infrared spectra provided in literature and a good agreement was found between the results. Both Def2-TZVP and 6-31G(d,p) basis set used in Gaussian and GAMESS produced good results. On the basis of the good agreement of theoretical and experimental results of cyclohexane and silacyclohexane we extended our work to predict the theoretical IR and Raman spectra (which have not been explored yet) of other molecules of group IVA, germacyclohexane and stannacyclohexane using the same (Density Functional Theory with B3LYP level using 3-21G, 6-31G(d,p) and Def2-TZVP basis set) approach.