TY - JOUR ID - 137612 TI - Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Benhalima, Nadia AU - Touhami, Moufida AU - Khelfaoui, Friha AU - Yahia Cherif, Fatima AU - Chouaih, Abdelkader AD - Laboratory of Chemistry: Synthesis, Properties and Applications (LCSPA), Faculty of Sciences, University of Saida-Dr. Moulay Tahar, Saida, Algeria AD - Modeling and Calculation Methods Laboratory, University of Saida-Dr. Moulay Tahar, Saida, Algeria AD - Laboratory of Physico-Chemical Studies, University of Saida-Dr. Moulay Tahar, Saida, Algeria AD - Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University of Mostaganem, Mostaganem, Algeria Y1 - 2022 PY - 2022 VL - 10 IS - 1 SP - 105 EP - 125 KW - NLO KW - NBO KW - 2-Phenylbenzofuran KW - MLR KW - QSAR DO - 10.22036/pcr.2021.292515.1931 N2 - Density Functional Theory calculations, in the ground state of 2-Phenylbenzofuran, were carried out using the GGA-PBE, PBV86 and meta-GGA-TPSS hybrid functionals with 6-31G (d, p) as a basis set. First, theoretical calculations were performed using these functionals to obtain the stable conformer of the molecule. In addition, Mulliken population natural population and natural bond orbital analyses were calculated. The molecular electrostatic potential, band gap energies, global, local chemical reactivity descriptors and non-linear optical (NLO) properties were studied. Additionally, the NLO properties of 2-Phenylbenzofuran and those of its derivatives were investigated by GGA-PBE/6-31G (d,p) level of theory. The first-order hyperpolarizability value of all 2-Phenylbenzofuran derivatives was found within the range extending from 4.00 × 10-30 to 43.57 × 10-30 (esu). It indicated that they possess remarkable NLO properties. In addition, a multiple linear regression procedure was used to envisage the relationships between molecular descriptors and the activity of 2-Phenylbenzofuran derivatives; the quantitative structure-activity relationship (QSAR) studies were performed on them using quantum descriptors. The QSAR was applied to determine a correlation between the various physico-chemical parameters of the studied compounds and their biological activities. The statistical quality of the QSAR models was assessed using statistical parameters, i.e. R2, R2adj and R2cv. UR - https://www.physchemres.org/article_137612.html L1 - https://www.physchemres.org/article_137612_c5a7abf92e6a4c771e3b5196d269679f.pdf ER -