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McDowell JJH (1976) Acta Crystall Sect B 32:5 Karyakin AA, Karyakina EE, Schuhmann W (1999) Electroanalysis 11(8):553–557 Mendoza A (2014) López de Alda M, González-Alonso S, Mastroianni N, Barceló D, Valcárcel Y.
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Kosjek T, Perko S, Zupanc M, Zanoški Hren M, Dragicevic TL, Žigon D, Kompare B (2012) Water Res 46:355–368 The interaction between protein–ligand was also predicted by docking studies.ĭourlat J, Liu WQ, Gresh N, Garbay C, Novel (2007) Med Chem Lett 17:2527–2530īrodin T, Fick J, Jonsson M, Klaminder (2013) Science 339:814–815ĭong Z, Senn DB, Moran RE (2013) Shine Regul Toxicol Pharmacol 65:60–67ĭe Almeida CA, Brenner CGB, Minetto L, Mallmann CA, Martins AF (2013) Chemosphere 93:2349–2355įent K, Weston AA (2006) Caminada. Additionally, mean polarizability ( α tot), the first-order hyperpolarizability ( β tot), and softness and hardness of the entitled compounds were also performed. Moreover, electrostatic potential (ESP), density of states (DOS), and charge transfer occurring of the molecule among HOMO as well as LUMO energy were calculated and presented utilizing electron localized field (ELF), localized orbital locator (LOL), and reduced density gradient (RDG), the chemical interactive regions are found. From the hyper-conjugative interaction, the permanency of the structure had been predicted through natural bond orbital analysis it is also used to identify the bonding and antibonding regions of the molecules. The main assignment is passed out according to the overall distribution of energy of the vibrational modes. Employing fitting experimental data to theoretical results is used to assess the structural parameters of heading composites. The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX).