Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

Quantum chemical studies in the design of organic metals. II. The equilibrium geometries and electronic structure of tetrathiofulvalene (ttf) andtetracyanoquinodimethane (tcnq) and their uni- and di-valent ions

1975 ◽  
Vol 28 (11) ◽  
pp. 2333 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Organic Metal ◽  
Organic Metals ◽  
Significant Structural Change ◽  
Low Energies ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Superconducting Fluctuations ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ttf and tcnq and their uni- and di-valent ions. An analysis of the results indicates that both ttf+ and tcnq- have low energies of disproportionation and that electron addition or removal leads to significant structural change. These considerations are discussed in the light of recent suggestions that at low temperatures the charge- transfer salt (ttf)(tcnq) gives rise to superconducting fluctuations, superimposed on the general characteristics of an organic metal.

scholarly journals Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach

2019 ◽  
Vol 11 (01) ◽  
pp. 17-24
Author(s):  
Tanveer Hasan ◽  
P. K. Singh ◽  
S. H. Mehdi
Keyword(s):  
Title Compound ◽  
Quantum Chemical ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Dft Method ◽  
Functional Theory ◽  
Electronic Parameters ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Equilibrium Geometries

Theoretical quantum chemical studies and spectroscopic investigations on “Dimethylbipyridinylzinc (0) C12H14N2Zn” have been carried out. The quantum chemical density functional theory (DFT) method at B3LYP/3-21G level is used to obtain the equilibrium geometries. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The NLO behaviour of the title compound is described by electric parameters like dipole moment, polarizability and first hyperpolarizability. Besides it the thermodynamical and electronic parameters are also calculated to get a better insight of the molecule under study.

Vibrational Investigation of "2-Arsanyl-Pyridine" Using First Principle

2017 ◽  
Vol 9 (01) ◽  
pp. 01-04
Author(s):  
Tanveer Hasan ◽  
P. K. Singh
Keyword(s):  
Title Compound ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Method ◽  
Vibrational Analysis ◽  
Functional Method ◽  
Perfect Agreement ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Equilibrium Geometries

Spectroscopic investigations along with theoretical quantum chemical studies on “2-Arsanyl-Pyridine (C5H7AsN)” have been carried out. The quantum chemical density functional method at B3LYP/6-31+g(d,p) level, is used to obtain the equilibrium geometries of the title compound. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The calculated vibrational frequencies are shown to be in perfect agreement with the theoretically observed FTIR spectra of the molecule under study.

ChemInform Abstract: Quantum-Chemical Studies of the Electronic Structure and Reactivity of Acetals

ChemInform ◽  
1990 ◽  
Vol 21 (31) ◽  
Author(s):  
I. G. BRESLER ◽  
R. T. AKHMATDINOV ◽  
E. A. KANTOR ◽  
D. L. RAKHMANKULOV
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenes

2018 ◽  
Vol 47 (22) ◽  
pp. 7445-7455 ◽  
Author(s):  
Haoyu Niu ◽  
Robert J. Mangan ◽  
Andrey V. Protchenko ◽  
Nicholas Phillips ◽  
Wiebke Unkrig ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Heterocyclic Carbenes ◽  
Anionic Ligands ◽  
Chemical Studies ◽  
Quantum Chemical Studies

A combination of quantum chemical and synthetic/crystallographic methods have been employed to probe electronic structure in two series of anionic ligands related to the well-known NHC donor class.

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