Electronic Properties of Branched Molecular Structures Review

2020 ◽  
Vol 54 (13) ◽  
pp. 1741-1750
Author(s):  
A. A. Gorbatsevich ◽  
M. N. Zhuravlev
Keyword(s):  
Electronic Properties ◽  
Molecular Structures

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015 ◽  
Vol 27 (3) ◽  
pp. 773-784 ◽  
Author(s):  
Waranyu Pipornpong ◽  
Benjawan Kaewruksa ◽  
Vithaya Ruangpornvisuti
Keyword(s):  
Electronic Properties ◽  
Molecular Structures ◽  
Doped Zno

scholarly journals Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of meso-tetra(para-methoxy) and meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination compounds. Application in the catalytic degradation of methylene blue dye

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 6900-6918 ◽  
Author(s):  
Mouhieddinne Guergueb ◽  
Soumaya Nasri ◽  
Jihed Brahmi ◽  
Frédérique Loiseau ◽  
Florian Molton ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Cyclic Voltammetry ◽  
Electronic Properties ◽  
Catalytic Oxidation ◽  
Coordination Compounds ◽  
Molecular Structures ◽  
Blue Dye ◽  
Methylene Blue Dye ◽  
H Nmr ◽  
Structural And Electronic Properties

Preparation and UV/vis, IR, MS, 1H NMR, cyclic voltammetry and molecular structures of two new Co(ii) complexes with para-methoxy-phenyl and para-chloro meso-porphyrins and 4-cyanopyridine ligand (1–2). Catalytic oxidation data of MB dye using 1–2.

Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine

2016 ◽  
Vol 39 (5-6) ◽  
Author(s):  
Cemal Parlak ◽  
Özgür Alver ◽  
Ponnadurai Ramasami
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Interaction Mechanism ◽  
Potential Interaction ◽  
Binding Energies ◽  
Molecular Structures ◽  
Interaction Mechanisms ◽  
Wide Range ◽  
Si Doped ◽  
Physical And Chemical

AbstractPiperazines and fullerene nanocages are versatile compounds. These are discussed in a wide range of academic work, especially in the field of medicine, and considered for various applications by the pharmaceutical industry. In the present research, the potential interaction mechanisms between B-, Si-doped C60 and 1-formylpiperazine (1-fp) were examined within the framework of density functional theory, along with their optimized molecular structures and electronic properties. The calculated binding energies and various other physical and chemical parameters of 1-fp found in this work in comparison with the Si- and B-doped fullerenes suggest that doping of fullerene nanocage leads to a strong interaction mechanism that alters the chemical and electronic properties of the investigated compounds. This finding can be used as a guide for their further applications.

Molecular structures, binding energies and electronic properties of dopyballs C59X (X=B, N and S)

1992 ◽  
Vol 198 (1-2) ◽  
pp. 95-99 ◽  
Author(s):  
Noriyuki Kurita ◽  
Kinya Kobayashi ◽  
Hiroki Kumahora ◽  
Kazutami Tago ◽  
Kunio Ozawa
Keyword(s):  
Electronic Properties ◽  
Binding Energies ◽  
Molecular Structures

Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Sulfur-containing Compounds: III. Thioacrolein (CH2=CH–CH=S) and Thioglyoxal (S = CH–CH=S)

1982 ◽  
Vol 37 (2) ◽  
pp. 125-128
Author(s):  
Tae-Kyu Ha ◽  
M. T. Nguyen ◽  
L. Vanquickenborne
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Gradient Method ◽  
Molecular Structures ◽  
Basis Set ◽  
Double Zeta ◽  
Scf Calculations ◽  
Sulfur Containing ◽  
Sulfur Containing Compounds

Abstract Results of ab initio SCF calculations on thioacrolein (CH2=CH-CH=S) and thioglyoxal (S=CH-CH=S) are reported. The geometries are optimized by the analytical gradient method using the double zeta (DZ) basis set. The trans conformers of these molecules are calculated to be more stable than the cis conformer by 2.06 and 4.31 kcal/mol, respectively.

scholarly journals Electronic Properties of Branched Molecular Structures

2019 ◽  
Vol 24 (5) ◽  
pp. 439-458
Author(s):  
Alexander A. Gorbatsevich ◽  
◽  
Maxim N. Zhuravlev ◽  
◽  
Keyword(s):  
Electronic Properties ◽  
Molecular Structures
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