The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...

Infinitene was synthesized in a previous study 2021, and the molecule showed high strain energy. It not clear how affected aromatic character of molecule. To discuss this problem, properties dodecacene, [12]circulene, infinitene have been studied. The structures these compounds optimized at DFT/B3LYP/6-311G + (d,p) level theory, energy π orbitals has used to determine D’ index aromaticity. D′ f...

The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental theoretical properties. synthesized using by nucleophilic adduction-separation reaction aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally theoretically quantum chemical calculations spectral techniques. Quantum such as molecular geometry...

Abstract The reaction force profile and the electronic flux concepts were explored for herbicide alloxydim some of its derivatives at B3LYP/6-311G(d,p) level theory. exploration was achieved by rotating oxime bond which is most reactive region molecule. main objective to understand how rotation this influences properties molecule induces an reorganization. results show that dihedral angle trigg...

In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

ion saddle 6-311G(d ,p) 6-3111G(3d f ,2p) 97.2 90.1 6-3111G(2d f ,2pd) 94.7 88.8 6-31111G(2d f ,2pd) 94.5 88.6 6-31111G(3d f ,2pd) 95.3 89.0 6-31111G(3d f ,3pd) 95.3 88.8 aug-cc-pVTZ 92.7 85.8 aug-cc-pV5Z ̄ 89.5 OH1H2 6-311G(d ,p) 6-3111G(3d f ,2p) 67.5 63.0 6-3111G(2d f ,2pd) 68.4 65.0 6-31111G(2d f ,2pd) 68.3 64.9 6-31111G(3d f ,2pd) 68.9 65.2 6-31111G(3d f ,3pd) 69.0 65.5 aug-cc-pVTZ 66.6 63....

This study involves the synthesis of title molecule 1H-IMAP, characterized by using FT-IR spectrum and theoretical calculation optimized geometrical parameters most stable structure 1H-IMAP computation its vibrational frequencies Hartree-Fock(HF) method basis sets 6-31G(d,p), HF/6-311G(d,p) Density functional theory (DFT) set B3LYP/6-31G(d,p) has been made Gaussion 03 software compared both exp...

Abstract Structures of irinotecan (CPT-11) in neutral lactone, carboxyl, and anionic carboxylate forms singlet ground states their complexes with Cu(II) doublet are optimized using B3LYP/6-311G* treatment. Metal ion affinities (MIA), Cu charges Laplacians Cu-ligand bond critical points possible CPT active sites evaluated. The formation the ligand leads to release CO 2 that can cause a decrease ...

In the current work, kinetic and dynamic parameters in reactive non-reactive collisions between CN OH radicals were investigated upon an interpolated potential energy surface using MP2/6-311G++(d,p) ab-initio method. The total individual reaction probability cross-section, for all reactions, obtained applied to calculate rate constant expression. trajectories, effect of impact parameter relativ...