Experimental and theoretical studies on solvent effects of amphiphilic conjugated polyenalsElectronic supplementary information (ESI) available: Table S1: dipole moments, energies of solvation, HOMO–LUMO band gaps and solvent effects on the first pi–pi transition of the studied alkoxyphenylpolyenals. See http://www.rsc.org/suppdata/cp/b2/b208125c/

2003 ◽  
Vol 5 (4) ◽  
pp. 696-702 ◽  
Author(s):  
Beata W. Domagalska ◽  
Kazimiera A. Wilk ◽  
Stanisław Wysocki
Keyword(s):  
Solvent Effects ◽  
Dipole Moments ◽  
Band Gaps ◽  
Supplementary Information ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

On the Magic Character of Al6Au-

2007 ◽  
Vol 72 (2) ◽  
pp. 185-196 ◽  
Author(s):  
Michele L. Kimble ◽  
Albert W. Castleman ◽  
Jose U. Reveles ◽  
Shiv N. Khanna
Keyword(s):  
Flow Reactor ◽  
Experimental Studies ◽  
Gold Clusters ◽  
Laser Vaporization ◽  
Theoretical Studies ◽  
Triangular Face ◽  
Stable Species ◽  
The Stability ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

Joint experimental and theoretical studies have been carried out to identify the stability of aluminum gold clusters. The experimental studies where the AlnAu- clusters are generated via laser vaporization in a flow reactor and subsequently reacted with oxygen indicate that Al6Au- is an exceptionally stable species that is not only resistant to etching by oxygen but also grows in intensity when AlnAu- clusters are exposed to oxygen. Theoretical studies indicate that the six aluminum atoms in Al6Au- form an octahedron and that the Au atom occupies a hollow site above the triangular face of the octahedron. It is shown that it takes much larger energy to remove an Al or a Au atom compared to that for neighboring sizes, and this accounts for its resistance to oxygen. The special stability is rooted in the electronic spectrum that is marked by a large HOMO-LUMO gap of 1.38 eV, and the system is best described as a nearly free electron gas of 20 electrons.

scholarly journals SEMI-EMPIRICAL AND DFT STUDIES OF MIXED-LIGAND COMPLEXES OF CU(II) DIMETHYLGLYOXIM

2014 ◽  
Vol 22 (22) ◽  
pp. 36-46
Author(s):  
I. A. ADEJORO ◽  
B. AKINTOYE ◽  
O. O. ADEBOYE
Keyword(s):  
Bond Angle ◽  
Theoretical Calculations ◽  
Dipole Moments ◽  
Calculated Data ◽  
Mixed Ligand ◽  
Band Gaps ◽  
Mixed Ligand Complexes ◽  
Semi Empirical ◽  
Homo Lumo ◽  
Good Agreement

The non-electrolyte mixed-ligand complexes of the general formula [M(Hdmg)B], M=Cu(II), Hdmg=dimethylgloximato monoanion, B=2-arninophenol(2-aph), diethylamine (dea), or malonic acid (MOH) has been synthesized and characterized. However theoretical calculations were carried out to obtained the geometric properties such as bond length, bond angle, and dihedrals. Thermodynamic parameters, vibrational and electronic properties, dipole moments, and HOMO-LUMO band gaps of the complex with different substituents were also calculated. These properties were obtained using the PM3 and DFT with B3LYP at 6-31G* level. Comparisons were made and it was observed that the calculated data are in good agreement with experimental data.

scholarly journals Theoretical Studies of Milk: Solvent Effects on the Molecular Properties of Retinoid Compounds

2020 ◽  
Vol 2 (1) ◽  
pp. 19-26
Author(s):  
GEORGIA MARIA AMARAL JUNQUEIRA ◽  
Leandro Da Conceição Luiz ◽  
Renata Carvalho Teixeira ◽  
Leandro Da Conceição Luiz ◽  
Maria Jose V. Bell ◽  
...  
Keyword(s):  
Vitamin A ◽  
Excited States ◽  
Solvent Effects ◽  
Spectroscopic Properties ◽  
Molecular Properties ◽  
Theoretical Studies ◽  
Homo Lumo

We discuss here the role of environment in the structural and spectroscopic properties of vitamin A in its retinoid forms: retinol and retinal. The analyzed compounds show three singlet excited states exhibiting wavelengths between 472 and 273 nm according to the medium. The transitions involve HOMO, LUMO, HOMO-1, LUMO and HOMO, LUMO+1 orbitals.

scholarly journals Synthesis, FT-IR, Bandgap Offset, Polarizability and Hyperpolarizability of 3,4-diamino-6-ehtyl-6H-pyrano[3,2-c]quinoline-2,5-dione (DAPQ) and Cu-2DAPQ as a Promising Organometallic Material: Experimental and Theoretical Studies

2020 ◽  
Vol 11 (1) ◽  
pp. 8538-8549
Keyword(s):  
Dipole Moment ◽  
Theoretical Model ◽  
Theoretical Studies ◽  
Linear Optics ◽  
Total Dipole Moment ◽  
Non Linear Optics ◽  
Non Linear ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)2 terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (βtot) is 200 times larger over urea (ref. βurea = 0.3728 x10-30 esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications.

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