Characterization of dinaphthosulfoxide molecule

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

“…Molecular configuration and geometrical calculations of DHFP were performed in the Gaussian G09w package program with the basis set of 6-311++G (2d, p) by using the B3LYP theory, which consists of Becke's three-parameter hybrid variable function and Lee-Yang-Parr's correlation function [ [24] , [25] , [26] , [27] , [28] ]. Frontier molecular orbitals and molecular electrostatic potential maps were calculated by the density functional theory B3LYP/6-311++G (2d, p) method.…”

EXPERIMENTAL AND THEORETICAL ANALYSIS OF N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(THIOPHEN-2-YL)METHANIMINE) AND N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(4-METHYLTHIOPHEN-2-YL)METHANIMINE) SCHIFF BASE LIGANDS

“…In Gaussian G09w program package 20 , calculations were made by 6-311++G(2d,p) basis set using B3LYP theory with Becke's three parameter hybrid variable function and Lee-Yang-Parr's correlation function. [22][23][24][25][26] NMR and FT-IR spectrums were calculated from optimized geometrics using the same method and basis set. GIAO method was used in theoretical 1 Hand 13 C-NMR chemicals shift formations.…”

“…FT-IR spectrum was corrected multiplying by 0.9613 in order to fix theoretial errors. 22,25,27 Bond lengths, bond angles, dihedral angles, HOMO-LUMO energies are calculated for (1) and (2) ligands by usind DFT and 6-311++G(2d,p) basis set. Also, molecular electrostatik potential map (MEP) was shown.…”

Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts

“…The gauge-independent atomic orbital (GIAO) method was adopted to acquire theoretical 1 H and 13 C NMR shifts, which were converted to that of tetramethylsilane scale. The IR spectra were scaled by the factor 0.9613 due to the theoretical miscalculations [ 19 – 21 ]. The vibrational modes were assigned by observing the animation property of the frequency calculations provided with Gaussian 09 package.…”