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.

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.

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

Thiazetidin-2-ylidenes as Four Membered N-heterocyclic Carbenes: Theoretical Studies and the Generation of Complexes with N+ Center

2021 ◽  
Author(s):  
Gurudutt Dubey ◽  
Nutan Mahawar ◽  
Tejender Singh ◽  
Nirjhar Saha ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Heterocyclic Carbenes ◽  
Theoretical Studies ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Thiazetidin-2-ylidenes have been designed as four membered N-heterocyclic carbenes (NHCs) using quantum chemical studies. These species are smaller analogs of thiazol-2-ylidenes, possess high singlet stability (57 kcal/mol) and large nucleophilicity...

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