Toward Panchromatic Organic Functional Molecules: Density Functional Theory Study on the Electronic Absorption Spectra of Substituted Tetraanthracenylporphyrins

2011 ◽  
Vol 115 (47) ◽  
pp. 13811-13820 ◽  
Author(s):  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

scholarly journals SPECTRAL CHARACTERISTICS OF CONFORMATION ISOMERS OF MESO-OCTAMETHYL-CALIX(4)PYRROLE BASED ON QUANTUM-CHEMICAL CALCULATIONS

2018 ◽  
Vol 59 (5) ◽  
pp. 30
Author(s):  
Oleg V. Surov ◽  
Mikhail A. Krestianinov ◽  
Nugzar Zh. Mamardashvili
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dynamic Equilibrium ◽  
Electronic Absorption Spectra ◽  
Spectral Characteristics ◽  
Structure Optimization ◽  
Basis Set ◽  
Functional Theory

The structure optimization and calculation of electronic absorption spectra of meso-octa-methylcalix(4)pyrrole conformers was performed  by density- functional theory using hybrid B3LYP functional in cc-pVTZ basis set of Gaussian 09 package. Analysis of experimental UV-Vis spectra of solutions of calix(4)pyrrole was carried out in various solvents. The conclusion on the existence of a dynamic equilibrium between conformers in solutions of meso-octamethylcalix(4)pyrrole was made.

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