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Theoretical analysis of vibrational spectra and scaling‐factor of 2‐aryl‐1,3,4‐oxadiazole derivatives
Authors:Davut Avci  Yusuf Atalay
Institution:Faculty of Arts and Sciences, Department of Physics, Sakarya University, 54100 Sakarya, Turkey
Abstract:In this study, the direct molecular structure implementations for calculating vibrational spectra and scaling factors, and infrared intensities at both the Hartree–Fock (HF) and density functional (B3LYP) levels of theory with 6‐31G(d), 6‐311G(d), 6‐31++G(d,p), and 6‐311++G(d,p) basis sets are presented. Also, vibrational frequencies have been investigated as dependence on the choice of method and basis set. The parameters of molecular geometry and vibrational frequencies values of 2‐aryl‐1,3,4‐oxadiazoles 5a–g in the ground state have been calculated. Theoretical determination of vibrational frequencies is quite useful both in understanding the relationship between the molecular structures and scaling factor. The data of 2‐aryl‐1,3,4‐oxadiazoles 5a–g display significant electronic properties provide the basis for future design of efficient materials having the oxadiazole core and theoretical IR studies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Keywords:2‐aryl‐1  3  4‐oxadiazoles  DFT  HF  vibrational assignment  structure‐correlation analysis  scaling factor  IR intensities
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