Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan.
Punjab Bio-energy Institute, University of Agriculture, Faisalabad, 38040, Pakistan.
J Mol Model. 2019 Jul 13;25(8):223. doi: 10.1007/s00894-019-4115-3.
Four novel ligands, namely N-benzhydryl benzamide, N, N-diphenethyl benzamide, N, N-dihexyl benzamide, and N, N-dioctyl benzamide (L1, L2, L3, and L4, respectively), based on the benzamide unit were designed and computed for their different properties, such as absorption spectrum, dipole moment, theoretically expected biological properties, and frontier molecular orbitals, by evaluating the HOMO/LUMO energy orbitals strength with DFT approaches and comparing these properties with the R benzamide properties available in literature. All molecules have a suitable frontier molecular orbital diagram and L1 exhibits maximum absorption at 246.8 nm due to the strong electron donating effect of the diphenylmethane ligand group. Moreover, strongly extended conjugated groups caused a redshift in absorption spectra. Newly designed molecules may show strong biological activities against cancer, bacterial diseases, and harmful fungal disorders. Graphical abstract Orbital energy, electron density and frontier molecular orbitals view of four designed novel benzamide derivates.
四种新型配体，即 N-苄基苯甲酰胺、N，N-二苯乙基苯甲酰胺、N，N-二己基苯甲酰胺和 N，N-二辛基苯甲酰胺（分别为 L1、L2、L3 和 L4），基于苯甲酰胺单元，通过评估 HOMO/LUMO 轨道的强度来计算它们的不同性质，如吸收光谱、偶极矩、理论预期的生物特性和前沿分子轨道，采用 DFT 方法并将这些性质与文献中可用的 R 苯甲酰胺性质进行比较。所有分子都具有合适的前沿分子轨道图，L1 在 246.8nm 处显示出最大吸收，这是由于二苯甲烷配体基团的强供电子效应。此外，强烈扩展的共轭基团导致吸收光谱红移。新设计的分子可能对癌症、细菌疾病和有害真菌疾病表现出强烈的生物活性。
