TY - JOUR
ID - 12410
TI - QSPR study on benzene derivatives to some physico-chemical properties by using topological indices
JO - Iranian Journal of Mathematical Chemistry
JA - IJMC
LA - en
SN - 2228-6489
AU - Pashm Forush, M.
AU - Shafiei, F.
AU - Dialamehpour, F.
AD - Islamic Azad Univ
Y1 - 2016
PY - 2016
VL - 7
IS - 1
SP - 93
EP - 110
KW - QSPR
KW - Topological indices
KW - Benzene derivatives
KW - Graph theory
KW - Multiple linear regressions (MLR)
DO - 10.22052/ijmc.2016.12410
N2 - QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quantum mechanics methodology with HF level using the ab initio 6-31G basis sets. The multiple linear regressions (MLR) and back ward methods (with significant at the 0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining the two descriptors (Sz, HW) are useful topological descriptors for predicted (CV) and (S) of the 45 benzene derivatives. The training set models established by MLR method have not good correlation of (Eth), which means QSPR models could not predict the thermal energy of compounds.
UR - https://ijmc.kashanu.ac.ir/article_12410.html
L1 - https://ijmc.kashanu.ac.ir/article_12410_d4fb17c9ff5de612df4bd46f3053f2c6.pdf
ER -