“…This shows that the BZL is more reactive when compared to the analogues and the substitution with any type (+M or –M) will definitely decreases the reactivity of the compound and increases the stability of the compound. The energy gap decreases in the order DFB (2.979) > DMB (2.809) > DBB (2.789) > BZL (2.683) > DCB (2.466) and the reported values are 3.51 eV for benzildioxime [2] and in the range 3.39–4.05 eV for a series of benzilmonohydrazone derivatives [3]. Fig.…”
Section: Resultsmentioning
confidence: 99%
“…Bakkiyaraj et al [2] reported the spectral features of benzyldioxime. Elmaci et al [3] have studied the synthesis and DFT studies of benzilmonohydrazone based Schiff bases. Benzil single crystal growth and characterization is reported in literature [4].…”
The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4′-dibromobenzil (DBB) have been studied by various computational methods. The experimental and scaled simulated Raman and IR spectra were compared and found close agreement. Assignments of important peaks are also presented. Detailed information pertaining to the local and global reactivity and other properties like electrophilic and nucleophilic characteristics were analysed. The hyperactive pressure was measured in terms of polarizability and corresponding biological properties were validated to identity reactive sites. Prediction of Activity Spectral Studies (PASS) predicts the biological activity of the compounds and it is found that the candidate molecules can be used as feruloyl esterase inhibitor, bisphosphoglycerate phosphatase inhibitor and Prolylaminopeptidase inhibitor. The crystals structures of those receptors are taken from the protein data bank and docking studies indicates stable complex with the receptors and candidate molecules. Light harvesting efficiency, followed by photovoltaic modelling shows that DMB is the best compound to be used in the DSSC to get the best output.
“…This shows that the BZL is more reactive when compared to the analogues and the substitution with any type (+M or –M) will definitely decreases the reactivity of the compound and increases the stability of the compound. The energy gap decreases in the order DFB (2.979) > DMB (2.809) > DBB (2.789) > BZL (2.683) > DCB (2.466) and the reported values are 3.51 eV for benzildioxime [2] and in the range 3.39–4.05 eV for a series of benzilmonohydrazone derivatives [3]. Fig.…”
Section: Resultsmentioning
confidence: 99%
“…Bakkiyaraj et al [2] reported the spectral features of benzyldioxime. Elmaci et al [3] have studied the synthesis and DFT studies of benzilmonohydrazone based Schiff bases. Benzil single crystal growth and characterization is reported in literature [4].…”
The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4′-dibromobenzil (DBB) have been studied by various computational methods. The experimental and scaled simulated Raman and IR spectra were compared and found close agreement. Assignments of important peaks are also presented. Detailed information pertaining to the local and global reactivity and other properties like electrophilic and nucleophilic characteristics were analysed. The hyperactive pressure was measured in terms of polarizability and corresponding biological properties were validated to identity reactive sites. Prediction of Activity Spectral Studies (PASS) predicts the biological activity of the compounds and it is found that the candidate molecules can be used as feruloyl esterase inhibitor, bisphosphoglycerate phosphatase inhibitor and Prolylaminopeptidase inhibitor. The crystals structures of those receptors are taken from the protein data bank and docking studies indicates stable complex with the receptors and candidate molecules. Light harvesting efficiency, followed by photovoltaic modelling shows that DMB is the best compound to be used in the DSSC to get the best output.
“…Compounds obtained from these reactions accompanied by Schiff bases have been used in the treatment of various diseases due to their biological activity [23]. Many reagents have been used for the synthesis of imines such as Lewis acids [24][25][26][27], metal complex [28,29], metal-free conditions [30,31], promoted by microwave irradiation [32] and ultrasound radiation [33].…”
Section: Scheme 1: General Route For Synthesis Of a Iminesmentioning
Schiff bases (imines) have been frequently used in various fields such as medicine, pharmaceutical purposes due to their various biological properties. In this study, nine new imine compounds (3a-h) were synthesized from 1-naphthyl amine with aromatic aldehydes in MeOH and their chemical structures were defined by 1H/13C NMR, IR and elemental analysis studies. We observed a singlet one hydrogen of the imines (-CH=N-) at 8.56-8.86 ppm in the 1H NMR spectra and also carbon of the Schiff bases (-CH=N-) at 158.2-163.4 ppm in the 13C NMR spectra. Also the IR spectra displayed the (-C=N-) characteristic absorption band at around 1600 cm-1. The obtained characteristic peaks at the expected locations proved the structural accuracy of the synthesized new derivative Schiff bases.
“…In particular, catalysis performed by clusters involving precise numbers of atoms is a new research area in which the experimental-computational strategy has shown very promising perspectives [33][34][35][36][37][38][39]. In fact, the multifaceted panorama of the cluster structures and properties was investigated to design new catalysts whose characteristics could be tuned either changing the elemental nature, sizes and shapes of the clusters or dispersing them on supports having peculiarly addressed features [40][41][42][43][44][45][46].…”
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