Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39{MVIN}]4−(M = Ru, Os, Re)): MVI−N Bonding and Electronic Structures

2009 ◽  
Vol 48 (2) ◽  
pp. 541-548 ◽  
Author(s):  
Chun-Guang Liu ◽  
Zhong-Min Su ◽  
Wei Guan ◽  
Li-Kai Yan
Keyword(s):  
Electronic Structures ◽  
Quantum Chemical ◽  
Keggin Type ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
High Valent ◽  
Derivatives Of

ESR, spectroscopic, and quantum-chemical studies on the electronic structures of complexes formed by Cu(I) with radicals

1986 ◽  
Vol 22 (1) ◽  
pp. 27-33
Author(s):  
N. P. Gritsan ◽  
O. M. Usov ◽  
N. V. Shokhirev ◽  
I. V. Khmelinskii ◽  
V. F. Plyusnin ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Quantum-Chemical Search for Keto Tautomers of Azulenols in Vacuo and Aqueous Solution

Symmetry ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 497
Author(s):  
Ewa D. Raczyńska
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical ◽  
Biologically Active ◽  
Deprotonation Reaction ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Scanty Information ◽  
Derivatives Of ◽  
Common Anion ◽  
Tautomeric Mixture

Keto-enol prototropic conversions for carbonyl compounds and phenols have been extensively studied, and many interesting review articles and even books appeared in the last 50 years. Quite a different situation takes place for derivatives of biologically active azulene, for which only scanty information on this phenomenon can be found in the literature. In this work, quantum-chemical studies have been undertaken for symmetrically and unsymmetrically substituted azulenols (constitutional isomers of naphthols). Stabilities of two enol (OH) rotamers and all possible keto (CH) tautomers have been analyzed in the gas phase {DFT(B3LYP)/6-311+G(d,p)} and also in aqueous solution {PCM(water)//DFT(B3LYP)/6-311+G(d,p)}. Contrary to naphthols, for which the keto forms can be neglected, at least one keto isomer (C1H, C2H, and/or C3H) contributes significantly to the tautomeric mixture of each azulenol to a higher degree in vacuo (non-polar environment) than in water (polar amphoteric solvent). The highest amounts of the CH forms have been found for 2- and 5-hydroxyazulenes, and the smallest ones for 1- and 6-hydroxy derivatives. The keto tautomer(s), together with the enol rotamers, can also participate in deprotonation reaction leading to a common anion and influence its acid-base properties. The strongest acidity in vacuo exhibits 6-hydroxyazulene, and the weakest one displays 1-hydroxyazulene, but all azulenols are stronger acids than phenol and naphthols. Bond length alternation in all DFT-optimized structures has been measured using the harmonic oscillator model of electron delocalization (HOMED) index. Generally, the HOMED values decrease for the keto tautomers, particularly for the ring containing the labile proton. Even for the keto tautomers possessing energetic parameters close to those of the enol isomers, the HOMED indices are low. However, some kind of parallelism exists for the keto forms between their relative energies and HOMEDs estimated for the entire molecules.

Spectral and Quantum-Chemical Studies of the Band Shape in Absorption of Merocyanine Derivatives of Cyclohexadienone

2017 ◽  
Vol 6 (4) ◽  
pp. 514-523 ◽  
Author(s):  
Ruslan S. Iakovyshen ◽  
Elena L. Pavlenko ◽  
Volodymyr A. Brusentsov ◽  
Oksana P. Dmytrenko ◽  
Mykola P. Kulish ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Band Shape ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Derivatives Of

Spectroscopic and Quantum-Chemical Studies of Halogen-Containing Derivatives of Poly-N-Epoxypropylcarbazole

2018 ◽  
Vol 125 (4) ◽  
pp. 499-505 ◽  
Author(s):  
E. V. Seliverstova ◽  
N. Kh. Ibrayev ◽  
A. K. Nurmakhanova ◽  
D. A. Temirbayeva
Keyword(s):  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Derivatives Of
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