scholarly journals DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine

2020 ◽  
Vol 21 (8) ◽  
pp. 2923 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Igor V. Ryzhov ◽  
Ilya A. Kuzmin ◽  
Yuriy A. Zhabanov ◽  
Maxim S. Mikhailov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Electronic Absorption Spectra ◽  
Bathochromic Shift ◽  
Nbo Analysis ◽  
Functional Theory ◽  
Use Of Time ◽  
Molecular And Electronic Structure

Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca–N bonds possess larger ionic contributions as compared to Zn–N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.

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 Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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.

Stereoelectronic interaction effects on the conformational properties of 5-methyl-5-aza-1,3-dithiacyclohexane and its analogous containing N, P, O, and Se atoms — A hybrid density functional theory (DFT), ab initio study, and natural bond orbital (NBO) analysis

2010 ◽  
Vol 88 (7) ◽  
pp. 579-587 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Neda Hassanzadeh ◽  
Meisam Kosari ◽  
Parvin Rabieikarahroudi ◽  
Hooriye Yahyaei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Dipole Interactions ◽  
Conformational Properties ◽  
Hybrid Density Functional

Natural bond orbital (NBO) analysis, hybrid density functional theory (hybrid DFT: B3LYP/6-311+G**//B3LYP/6-311+G**), and ab initio molecular orbital (MO: MP2/6-311+G**//B3LYP/6-311+G**) based methods were used to study the electronic delocalization energy (DE), dipole–dipole interactions, and steric repulsions on the conformational properties of 5-methyl-5-aza-1,3-dioxacyclohexane (1) (-phospha- (2), -arsena- (3)), 5-methyl-5-aza-1,3-dithiacyclohexane (4) (-phospha- (5), -arsena- (6)), and 5-methyl-5-aza-1,3-diselenacyclohexane (7) (-phospha- (8), -arsena- (9)). The MP2/6-311+G**//B3LYP/6-311+G** and B3LYP/6-311+G**//B3LYP/6-311+G** results revealed that the axial stereoisomers of compounds 1–9 are more stable than their equatorial stereoisomers. In this regard, the obtained results showed an egregious axial preference for compounds 1, 4, and 7. Importantly, the results showed that the energy differences between the axial and equatorial stereoisomers decrease from compounds 1 → 3, 4 → 6, and also, 7 → 9. The NBO analysis of donor–acceptor interactions revealed that the calculated DE for compounds 1–3 are –21.50, –7.84, and –4.38 kcal mol–1, respectively. The decrease of the calculated DE values from compound 1 to compound 3 could reasonably explain the decrease of the energy differences between the axial and equatorial stereoisomers from compound 1 to compound 3. The correlation between the DE, dipole–dipole interactions, structural parameters, and conformational behaviors of compounds 1–9 has been investigated.

scholarly journals NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

BIBECHANA ◽  
2017 ◽  
Vol 15 ◽  
pp. 131-139
Author(s):  
Bhawani Datt Joshi ◽  
Manoj Kumar Chaudhary
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Basis Set ◽  
Functional Theory ◽  
Density Functional Theory Level

In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intra- intermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.BIBECHANA 15 (2018) 131-139

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